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NCID-ZINC01586754

 MMsINC code: MMs02242743
Type: Neutral
Formula: C9H18O3
SMILES:   O(CCCC)C(OCCCC)=O
InChI:   InChI=1/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.892956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -2.16393  SlogP: 2.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219413  Sterimol/B1: 2.11384  Sterimol/B2: 2.37517  Sterimol/B3: 2.37591
  Sterimol/B4: 3.87344  Sterimol/L: 16.9833 
 
 Surface and Volume Properties
  Accessible surface: 441.922  Positive charged surface: 338.263  Negative charged surface: 103.66  Volume: 188.625
  Hydrophobic surface: 338.003  Hydrophilic surface: 103.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.