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PUBCHEM-ZINC05574751

 MMsINC code: MMs03311254
Type: Neutral
Formula: C9H16O3
SMILES:   O1CCCC1CCC(OCC)=O
InChI:   InChI=1/C9H16O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.10463  SlogP: 1.5087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508993  Sterimol/B1: 2.91665  Sterimol/B2: 3.11738  Sterimol/B3: 3.12441
  Sterimol/B4: 3.86045  Sterimol/L: 14.3985 
 
 Surface and Volume Properties
  Accessible surface: 410.326  Positive charged surface: 322.686  Negative charged surface: 87.6402  Volume: 179.625
  Hydrophobic surface: 336.659  Hydrophilic surface: 73.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.