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NCID-ZINC01729706

 MMsINC code: MMs02352866
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CCC)CCO
InChI:   InChI=1/C6H12O3/c1-2-3-6(8)9-5-4-7/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.52052  SlogP: 0.322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494914  Sterimol/B1: 2.61614  Sterimol/B2: 2.67561  Sterimol/B3: 2.69928
  Sterimol/B4: 3.69633  Sterimol/L: 12.0939 
 
 Surface and Volume Properties
  Accessible surface: 346.676  Positive charged surface: 269.248  Negative charged surface: 77.4277  Volume: 136.5
  Hydrophobic surface: 234.361  Hydrophilic surface: 112.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.