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PUBCHEM-ZINC05821511

 MMsINC code: MMs03400546
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(CO)C)CCCC
InChI:   InChI=1/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.90205  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822192  Sterimol/B1: 2.70041  Sterimol/B2: 2.93039  Sterimol/B3: 3.25409
  Sterimol/B4: 3.97514  Sterimol/L: 11.9709 
 
 Surface and Volume Properties
  Accessible surface: 366.104  Positive charged surface: 294.199  Negative charged surface: 71.9054  Volume: 154
  Hydrophobic surface: 272.444  Hydrophilic surface: 93.66
 
 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.