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PUBCHEM-ZINC05356815

 MMsINC code: MMs03247275
Type: Neutral
Formula: C27H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)CC(=O)c1ccccc1
InChI:   InChI=1/C27H32O3/c1-25-13-10-20(28)16-19(25)8-9-21-22(25)11-14-26(2)23(21)12-15-27(26,30)17-24(29)18-6-4-3-5-7-18/h3-7,10,13,16,21-23,30H,8-9,11-12,14-15,17H2,1-2H3/t21-,22+,23-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.55 g/mol  logS: -6.86737  SlogP: 5.2984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108969  Sterimol/B1: 2.04336  Sterimol/B2: 3.01531  Sterimol/B3: 6.39369
  Sterimol/B4: 6.926  Sterimol/L: 17.8319 
 
 Surface and Volume Properties
  Accessible surface: 632.296  Positive charged surface: 389.572  Negative charged surface: 242.724  Volume: 406.25
  Hydrophobic surface: 501.444  Hydrophilic surface: 130.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.