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SIAL-ZINC05018945

 MMsINC code: MMs03926750
Type: Neutral
Formula: C15H26O3
SMILES:   OC12CC(C(=O)C)C(O)CC1(CCC2C(C)C)C
InChI:   InChI=1/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.37 g/mol  logS: -2.09749  SlogP: 2.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279896  Sterimol/B1: 2.10085  Sterimol/B2: 2.59897  Sterimol/B3: 4.67576
  Sterimol/B4: 6.69114  Sterimol/L: 11.1159 
 
 Surface and Volume Properties
  Accessible surface: 439.767  Positive charged surface: 312.069  Negative charged surface: 127.697  Volume: 258.625
  Hydrophobic surface: 310.476  Hydrophilic surface: 129.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.