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NCID-ZINC01654672

 MMsINC code: MMs02293342
Type: Neutral
Formula: C21H30O3
SMILES:   OC1C2C3CC(=O)C(CC)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C21H30O3/c1-4-14-17(23)11-16-19-15(6-8-21(14,16)3)20(2)7-5-13(22)9-12(20)10-18(19)24/h9,14-16,18-19,24H,4-8,10-11H2,1-3H3/t14-,15+,16+,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.04404  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157167  Sterimol/B1: 2.56702  Sterimol/B2: 3.51887  Sterimol/B3: 5.07779
  Sterimol/B4: 5.15679  Sterimol/L: 14.9065 
 
 Surface and Volume Properties
  Accessible surface: 525.524  Positive charged surface: 352.061  Negative charged surface: 173.463  Volume: 331.5
  Hydrophobic surface: 358.939  Hydrophilic surface: 166.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.