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PHARMEK-ZINC01261345

 MMsINC code: MMs02619427
Type: Neutral
Formula: C6H9NO2
SMILES:   O=C1N(C)C(=O)CC1C
InChI:   InChI=1/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.14115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.15888  SlogP: 0.0112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142784  Sterimol/B1: 2.4944  Sterimol/B2: 3.14722  Sterimol/B3: 3.49757
  Sterimol/B4: 4.58216  Sterimol/L: 9.17421 
 
 Surface and Volume Properties
  Accessible surface: 298.901  Positive charged surface: 206.274  Negative charged surface: 92.6273  Volume: 122.875
  Hydrophobic surface: 197.117  Hydrophilic surface: 101.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.