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PUBCHEM-ZINC05762450

 MMsINC code: MMs03375817
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC23C(C2)(C(O)(C2C(CC(C2)(C)C)C3O)C)C1=O
InChI:   InChI=1/C15H22O4/c1-12(2)4-8-9(5-12)13(3,18)15-6-14(15,10(8)16)7-19-11(15)17/h8-10,16,18H,4-7H2,1-3H3/t8-,9+,10+,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.40176  SlogP: 1.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297729  Sterimol/B1: 3.2843  Sterimol/B2: 3.68192  Sterimol/B3: 4.30505
  Sterimol/B4: 5.28538  Sterimol/L: 11.0115 
 
 Surface and Volume Properties
  Accessible surface: 447.164  Positive charged surface: 301.124  Negative charged surface: 146.04  Volume: 258.625
  Hydrophobic surface: 239.918  Hydrophilic surface: 207.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.