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PUBCHEM-ZINC05310182

 MMsINC code: MMs03236921
Type: Neutral
Formula: C7H14O2
SMILES:   OC(CCCC)(C=O)C
InChI:   InChI=1/C7H14O2/c1-3-4-5-7(2,9)6-8/h6,9H,3-5H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.30718  SlogP: 1.1265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143669  Sterimol/B1: 3.11198  Sterimol/B2: 3.16832  Sterimol/B3: 3.31539
  Sterimol/B4: 3.51107  Sterimol/L: 11.1364 
 
 Surface and Volume Properties
  Accessible surface: 331.235  Positive charged surface: 236.859  Negative charged surface: 94.3765  Volume: 144
  Hydrophobic surface: 204.107  Hydrophilic surface: 127.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.