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NCID-ZINC01683840

 MMsINC code: MMs02317404
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCC(=O)CO)CCC
InChI:   InChI=1/C7H14O3/c1-2-4-10-5-3-7(9)6-8/h8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.27289  SlogP: 0.3645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341813  Sterimol/B1: 2.37491  Sterimol/B2: 2.37569  Sterimol/B3: 2.90729
  Sterimol/B4: 3.15885  Sterimol/L: 14.2767 
 
 Surface and Volume Properties
  Accessible surface: 377.252  Positive charged surface: 290.505  Negative charged surface: 86.7463  Volume: 152.5
  Hydrophobic surface: 260.279  Hydrophilic surface: 116.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.