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CHEMBRIDGE-ZINC03830645

 MMsINC code: MMs00754716
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17+,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.12899  SlogP: 4.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1225  Sterimol/B1: 3.00841  Sterimol/B2: 3.56056  Sterimol/B3: 4.82459
  Sterimol/B4: 5.24676  Sterimol/L: 16.4182 
 
 Surface and Volume Properties
  Accessible surface: 554.732  Positive charged surface: 377.961  Negative charged surface: 176.77  Volume: 333.625
  Hydrophobic surface: 434.173  Hydrophilic surface: 120.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.