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NCID-ZINC01682984

 MMsINC code: MMs02316587
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(O)C)CCCC
InChI:   InChI=1/C7H16O2/c1-3-4-5-7(9)6(2)8/h6-9H,3-5H2,1-2H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -1.07209  SlogP: 0.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887014  Sterimol/B1: 2.5232  Sterimol/B2: 3.28387  Sterimol/B3: 3.35904
  Sterimol/B4: 3.63263  Sterimol/L: 12.2416 
 
 Surface and Volume Properties
  Accessible surface: 350.754  Positive charged surface: 263.787  Negative charged surface: 86.9675  Volume: 149.75
  Hydrophobic surface: 229.127  Hydrophilic surface: 121.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.