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MAYBRIDGE-ZINC04369940

 MMsINC code: MMs02172132
Type: Neutral
Formula: C23H32O3
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(CC(=C)C(=O)C=C1CC3)C)C
InChI:   InChI=1/C23H32O3/c1-14-13-21(3)16(12-20(14)25)6-7-17-18(21)8-10-22(4)19(17)9-11-23(22,5)26-15(2)24/h12,17-19H,1,6-11,13H2,2-5H3/t17-,18+,19+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -5.7134  SlogP: 5.0062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158897  Sterimol/B1: 2.24214  Sterimol/B2: 2.94229  Sterimol/B3: 6.10427
  Sterimol/B4: 6.35621  Sterimol/L: 16.0002 
 
 Surface and Volume Properties
  Accessible surface: 577.874  Positive charged surface: 372.397  Negative charged surface: 205.477  Volume: 364.375
  Hydrophobic surface: 438.405  Hydrophilic surface: 139.469
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.