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NCID-ZINC04727212

 MMsINC code: MMs02398901
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2C(C3CCC(C(=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.23239  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203527  Sterimol/B1: 2.45588  Sterimol/B2: 4.21094  Sterimol/B3: 4.50192
  Sterimol/B4: 6.39908  Sterimol/L: 13.882 
 
 Surface and Volume Properties
  Accessible surface: 528.019  Positive charged surface: 382.4  Negative charged surface: 145.619  Volume: 340.875
  Hydrophobic surface: 391.931  Hydrophilic surface: 136.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.