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IBS-ZINC02271597

 MMsINC code: MMs01820336
Type: Neutral
Formula: C29H30O3
SMILES:   O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)-c1ccccc1)C(=O)CC(C2)(
C)C
InChI:   InChI=1/C29H30O3/c1-28(2)14-21(30)26-23(16-28)32-24-17-29(3,4)15-22(31)27(24)25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,25H,14-17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.556 g/mol  logS: -8.32516  SlogP: 6.7538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125499  Sterimol/B1: 3.62554  Sterimol/B2: 4.12339  Sterimol/B3: 4.87485
  Sterimol/B4: 9.3871  Sterimol/L: 16.6615 
 
 Surface and Volume Properties
  Accessible surface: 687.421  Positive charged surface: 411.4  Negative charged surface: 266.157  Volume: 428.375
  Hydrophobic surface: 569.48  Hydrophilic surface: 117.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.