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NIH-ZINC06576746

 MMsINC code: MMs02540924
Type: Neutral
Formula: C8H11NO2
SMILES:   O=C(NO)C1C2CC(C1)C=C2
InChI:   InChI=1/C8H11NO2/c10-8(9-11)7-4-5-1-2-6(7)3-5/h1-2,5-7,11H,3-4H2,(H,9,10)/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=62.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.77587  SlogP: 0.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211022  Sterimol/B1: 2.12225  Sterimol/B2: 3.02933  Sterimol/B3: 4.10729
  Sterimol/B4: 4.48898  Sterimol/L: 10.7848 
 
 Surface and Volume Properties
  Accessible surface: 333.336  Positive charged surface: 228.421  Negative charged surface: 104.915  Volume: 148
  Hydrophobic surface: 185.809  Hydrophilic surface: 147.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.