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PUBCHEM-ZINC04556489

 MMsINC code: MMs03133518
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)CCCC)CCO
InChI:   InChI=1/C7H14O3/c1-2-3-4-7(9)10-6-5-8/h8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.03574  SlogP: 0.7121  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413941  Sterimol/B1: 2.49404  Sterimol/B2: 2.80193  Sterimol/B3: 3.0302
  Sterimol/B4: 3.12667  Sterimol/L: 13.3188 
 
 Surface and Volume Properties
  Accessible surface: 377.211  Positive charged surface: 295.97  Negative charged surface: 81.2401  Volume: 154.25
  Hydrophobic surface: 264.211  Hydrophilic surface: 113
 
 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.