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NCID-ZINC01641041

 MMsINC code: MMs02283080
Type: Neutral
Formula: C6H12O2
SMILES:   OC(C(C=O)C)CC
InChI:   InChI=1/C6H12O2/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.03322  SlogP: 0.5923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220429  Sterimol/B1: 3.07467  Sterimol/B2: 3.18245  Sterimol/B3: 3.24548
  Sterimol/B4: 3.65651  Sterimol/L: 9.59727 
 
 Surface and Volume Properties
  Accessible surface: 302.273  Positive charged surface: 203.134  Negative charged surface: 99.1387  Volume: 124.375
  Hydrophobic surface: 171.163  Hydrophilic surface: 131.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.