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PUBCHEM-ZINC02011711

 MMsINC code: MMs02849680
Type: Neutral
Formula: C9H18O3
SMILES:   O(CCCC(OC)=O)CCCC
InChI:   InChI=1/C9H18O3/c1-3-4-7-12-8-5-6-9(10)11-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.77089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.26924  SlogP: 1.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244594  Sterimol/B1: 2.3754  Sterimol/B2: 2.37591  Sterimol/B3: 2.41679
  Sterimol/B4: 3.50188  Sterimol/L: 16.9746 
 
 Surface and Volume Properties
  Accessible surface: 441.777  Positive charged surface: 362.774  Negative charged surface: 79.0029  Volume: 189.875
  Hydrophobic surface: 370.295  Hydrophilic surface: 71.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.