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NCID-ZINC05339495

 MMsINC code: MMs02452486
Type: Neutral
Formula: C23H38O4
SMILES:   OC1CC2CC3CC(=O)C(C(C(=O)CCC(CO)C)C)C3(CC2(CC1)C)C
InChI:   InChI=1/C23H38O4/c1-14(12-24)5-6-19(26)15(2)21-20(27)11-17-9-16-10-18(25)7-8-22(16,3)13-23(17,21)4/h14-18,21,24-25H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.553 g/mol  logS: -3.78896  SlogP: 3.7728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139759  Sterimol/B1: 2.36888  Sterimol/B2: 4.21977  Sterimol/B3: 5.68123
  Sterimol/B4: 7.58616  Sterimol/L: 15.9968 
 
 Surface and Volume Properties
  Accessible surface: 600.776  Positive charged surface: 436.93  Negative charged surface: 163.847  Volume: 385.25
  Hydrophobic surface: 400.763  Hydrophilic surface: 200.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.