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MAYBRIDGE-ZINC01041246

 MMsINC code: MMs02154149
Type: Neutral
Formula: C27H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C\C(=C/c2ccccc2)\C(=O)CC1CC3)C)C
InChI:   InChI=1/C27H36O2/c1-25-17-19(15-18-7-5-4-6-8-18)24(28)16-20(25)9-10-21-22(25)11-13-26(2)23(21)12-14-27(26,3)29/h4-8,15,20-23,29H,9-14,16-17H2,1-3H3/b19-15-/t20-,21+,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)=194.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.583 g/mol  logS: -6.95536  SlogP: 6.0427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885317  Sterimol/B1: 2.14788  Sterimol/B2: 4.18274  Sterimol/B3: 4.53171
  Sterimol/B4: 6.06091  Sterimol/L: 19.0107 
 
 Surface and Volume Properties
  Accessible surface: 624.546  Positive charged surface: 428.782  Negative charged surface: 195.764  Volume: 405.125
  Hydrophobic surface: 531.492  Hydrophilic surface: 93.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.