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NCID-ZINC03096503

 MMsINC code: MMs02380440
Type: Neutral
Formula: C10H11NO2
SMILES:   O=C1N(C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C10H11NO2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h2-3,5-8H,4H2,1H3/t5-,6+,7-,8+

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Potential Energy
Epot(MMFF94)=38.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -0.53791  SlogP: 0.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30458  Sterimol/B1: 3.5583  Sterimol/B2: 3.6427  Sterimol/B3: 3.97415
  Sterimol/B4: 4.01519  Sterimol/L: 9.93892 
 
 Surface and Volume Properties
  Accessible surface: 344.721  Positive charged surface: 250.031  Negative charged surface: 94.6901  Volume: 167
  Hydrophobic surface: 251.444  Hydrophilic surface: 93.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.