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IBS-ZINC02127105

 MMsINC code: MMs01791730
Type: Neutral
Formula: C21H30O4
SMILES:   O(C(=O)C)C1CC2C3C(CCC2(C)C1=O)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H30O4/c1-12(22)25-18-11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,3)19(18)24/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -4.04453  SlogP: 3.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100856  Sterimol/B1: 2.4938  Sterimol/B2: 3.10735  Sterimol/B3: 5.11033
  Sterimol/B4: 5.88468  Sterimol/L: 17.4873 
 
 Surface and Volume Properties
  Accessible surface: 564.191  Positive charged surface: 384.52  Negative charged surface: 179.671  Volume: 342.125
  Hydrophobic surface: 404.975  Hydrophilic surface: 159.216
 
 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.