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NCID-ZINC01592148

 MMsINC code: MMs02246721
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)CO)CCCCC
InChI:   InChI=1/C7H14O3/c1-2-3-4-5-10-7(9)6-8/h8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.35559  SlogP: 0.7121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348565  Sterimol/B1: 2.37519  Sterimol/B2: 2.37587  Sterimol/B3: 2.93985
  Sterimol/B4: 3.07357  Sterimol/L: 14.2911 
 
 Surface and Volume Properties
  Accessible surface: 375.186  Positive charged surface: 286.869  Negative charged surface: 88.3177  Volume: 151.25
  Hydrophobic surface: 253.325  Hydrophilic surface: 121.861
 
 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.