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PUBCHEM-ZINC06824207

 MMsINC code: MMs03868670
Type: Neutral
Formula: C15H24O4
SMILES:   OC1CC(CC2C1(CC(=O)C=C2CO)C)C(CO)C
InChI:   InChI=1/C15H24O4/c1-9(7-16)10-4-13-11(8-17)3-12(18)6-15(13,2)14(19)5-10/h3,9-10,13-14,16-17,19H,4-8H2,1-2H3/t9-,10+,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.353 g/mol  logS: -1.24072  SlogP: 0.8997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272325  Sterimol/B1: 2.63561  Sterimol/B2: 3.29478  Sterimol/B3: 5.16641
  Sterimol/B4: 6.85485  Sterimol/L: 12.2873 
 
 Surface and Volume Properties
  Accessible surface: 463.918  Positive charged surface: 338.633  Negative charged surface: 125.285  Volume: 263.25
  Hydrophobic surface: 257.582  Hydrophilic surface: 206.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.