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CHEMBRIDGE-ZINC04122418

 MMsINC code: MMs00762214
Type: Neutral
Formula: C12H13NO2
SMILES:   O=C1N(CC=C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h2-4,7-10H,1,5-6H2/t7-,8+,9-,10+

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Potential Energy
Epot(MMFF94)=39.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.03414  SlogP: 0.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179054  Sterimol/B1: 3.25109  Sterimol/B2: 3.42241  Sterimol/B3: 4.01275
  Sterimol/B4: 4.5377  Sterimol/L: 12.1573 
 
 Surface and Volume Properties
  Accessible surface: 393.135  Positive charged surface: 255.63  Negative charged surface: 137.505  Volume: 197.75
  Hydrophobic surface: 257.949  Hydrophilic surface: 135.186
 
 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.