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NCID-ZINC04805124

 MMsINC code: MMs02408975
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)CC)C1CCC2(C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C
InChI:   InChI=1/C23H34O3/c1-5-20(25)26-19-10-13-22(3)18-7-6-15-14-16(24)8-11-21(15,2)17(18)9-12-23(19,22)4/h14,17-19H,5-13H2,1-4H3/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)=146.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.79913  SlogP: 5.2302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111031  Sterimol/B1: 3.06965  Sterimol/B2: 3.61274  Sterimol/B3: 4.07034
  Sterimol/B4: 5.77827  Sterimol/L: 18.0846 
 
 Surface and Volume Properties
  Accessible surface: 584.407  Positive charged surface: 394.345  Negative charged surface: 190.061  Volume: 368.625
  Hydrophobic surface: 449.668  Hydrophilic surface: 134.739
 
 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.