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PUBCHEM-ZINC05275304

 MMsINC code: MMs03229870
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(O)C
InChI:   InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.58874  SlogP: 3.6302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151931  Sterimol/B1: 2.01625  Sterimol/B2: 3.48683  Sterimol/B3: 4.51961
  Sterimol/B4: 6.64931  Sterimol/L: 14.4289 
 
 Surface and Volume Properties
  Accessible surface: 518.75  Positive charged surface: 354.486  Negative charged surface: 164.264  Volume: 336.625
  Hydrophobic surface: 365.332  Hydrophilic surface: 153.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.