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PUBCHEM-ZINC05966025

 MMsINC code: MMs03465926
Type: Neutral
Formula: C9H11NO2
SMILES:   O=C1N(C)C(=O)C2C1CC=CC2
InChI:   InChI=1/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=4.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.12473  SlogP: 0.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825429  Sterimol/B1: 2.94945  Sterimol/B2: 2.95094  Sterimol/B3: 4.0133
  Sterimol/B4: 4.02106  Sterimol/L: 10.4129 
 
 Surface and Volume Properties
  Accessible surface: 343.654  Positive charged surface: 237.161  Negative charged surface: 106.493  Volume: 161
  Hydrophobic surface: 231.787  Hydrophilic surface: 111.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.