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NCID-ZINC01680433

 MMsINC code: MMs02314674
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(=O)C(OCCC)=O)CCC
InChI:   InChI=1/C8H14O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.46484  SlogP: 0.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216945  Sterimol/B1: 2.37498  Sterimol/B2: 2.37565  Sterimol/B3: 3.17023
  Sterimol/B4: 3.42909  Sterimol/L: 15.7113 
 
 Surface and Volume Properties
  Accessible surface: 415.79  Positive charged surface: 290.728  Negative charged surface: 125.063  Volume: 173.625
  Hydrophobic surface: 276.298  Hydrophilic surface: 139.492
 
 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.