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PUBCHEM-ZINC06364594

 MMsINC code: MMs03688686
Type: Neutral
Formula: C6H13NO
SMILES:   O=CC(N)CC(C)C
InChI:   InChI=1/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.87387  SlogP: 0.5587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250452  Sterimol/B1: 2.13816  Sterimol/B2: 3.30853  Sterimol/B3: 3.51824
  Sterimol/B4: 4.85359  Sterimol/L: 9.89281 
 
 Surface and Volume Properties
  Accessible surface: 309.406  Positive charged surface: 228.647  Negative charged surface: 80.7588  Volume: 129.625
  Hydrophobic surface: 164.111  Hydrophilic surface: 145.295
 
 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


MMs03688687
PUBCHEM-ZINC06364594