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ACROSORGANICS-ZINC00157327

 MMsINC code: MMs00005640
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)CCCN(C)C
InChI:   InChI=1/C6H13NO2/c1-7(2)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.43204  SlogP: 0.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705524  Sterimol/B1: 2.07489  Sterimol/B2: 2.62907  Sterimol/B3: 3.07271
  Sterimol/B4: 4.57074  Sterimol/L: 11.7532 
 
 Surface and Volume Properties
  Accessible surface: 332.549  Positive charged surface: 274.504  Negative charged surface: 58.0451  Volume: 140
  Hydrophobic surface: 231.349  Hydrophilic surface: 101.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.