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PUBCHEM-ZINC03873480

 MMsINC code: MMs03081959
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(C=O)C(=O)CC1CC3)C)C
InChI:   InChI=1/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12-17,24H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.78093  SlogP: 3.7742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130337  Sterimol/B1: 2.00314  Sterimol/B2: 4.29609  Sterimol/B3: 5.25896
  Sterimol/B4: 5.37156  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 530.466  Positive charged surface: 371.185  Negative charged surface: 159.281  Volume: 334.25
  Hydrophobic surface: 362.337  Hydrophilic surface: 168.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03081960
PUBCHEM-ZINC03873480


MMs03081961
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MMs03081962
PUBCHEM-ZINC03873480