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NCID-ZINC05249305

 MMsINC code: MMs02450475
Type: Neutral
Formula: C7H14O2
SMILES:   OCCC\C=C/CCO
InChI:   InChI=1/C7H14O2/c8-6-4-2-1-3-5-7-9/h1-2,8-9H,3-7H2/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: 0.02966  SlogP: 0.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661823  Sterimol/B1: 2.92222  Sterimol/B2: 3.18157  Sterimol/B3: 3.37942
  Sterimol/B4: 3.91123  Sterimol/L: 12.1739 
 
 Surface and Volume Properties
  Accessible surface: 355.762  Positive charged surface: 277.677  Negative charged surface: 78.085  Volume: 145.125
  Hydrophobic surface: 224.746  Hydrophilic surface: 131.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.