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PUBCHEM-ZINC05849769

 MMsINC code: MMs03416059
Type: Neutral
Formula: C8H14O3
SMILES:   OC1CCC(CC1C=O)CO
InChI:   InChI=1/C8H14O3/c9-4-6-1-2-8(11)7(3-6)5-10/h5-9,11H,1-4H2/t6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: 0.19503  SlogP: -0.0452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223895  Sterimol/B1: 2.58903  Sterimol/B2: 3.29743  Sterimol/B3: 3.30096
  Sterimol/B4: 5.41821  Sterimol/L: 10.4464 
 
 Surface and Volume Properties
  Accessible surface: 339.627  Positive charged surface: 251.174  Negative charged surface: 88.4526  Volume: 156
  Hydrophobic surface: 191.448  Hydrophilic surface: 148.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.