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NCID-ZINC01583952

 MMsINC code: MMs02240729
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCCC)CCOC=O
InChI:   InChI=1/C7H14O3/c1-2-3-4-9-5-6-10-7-8/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.08183  SlogP: 0.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503277  Sterimol/B1: 2.71417  Sterimol/B2: 2.93408  Sterimol/B3: 3.3694
  Sterimol/B4: 4.32211  Sterimol/L: 13.2064 
 
 Surface and Volume Properties
  Accessible surface: 383.628  Positive charged surface: 298.724  Negative charged surface: 84.9034  Volume: 155.125
  Hydrophobic surface: 271.263  Hydrophilic surface: 112.365
 
 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.