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ENAMINE-ZINC05783212

 MMsINC code: MMs01638113
Type: Neutral
Formula: C10H11NO2
SMILES:   O=C1NC(=O)C2C1C1CC2C=C1C
InChI:   InChI=1/C10H11NO2/c1-4-2-5-3-6(4)8-7(5)9(12)11-10(8)13/h2,5-8H,3H2,1H3,(H,11,12,13)/t5-,6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=85.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -0.9743  SlogP: 0.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269173  Sterimol/B1: 2.72051  Sterimol/B2: 3.61123  Sterimol/B3: 3.82553
  Sterimol/B4: 5.00109  Sterimol/L: 9.91352 
 
 Surface and Volume Properties
  Accessible surface: 354.62  Positive charged surface: 222.917  Negative charged surface: 131.704  Volume: 164.25
  Hydrophobic surface: 208.679  Hydrophilic surface: 145.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.