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AURORAFEINCHEMIE-ZINC03956978

 MMsINC code: MMs00458700
Type: Neutral
Formula: C9H9NO2
SMILES:   Oc1cc2c(NC(=O)C2C)cc1
InChI:   InChI=1/C9H9NO2/c1-5-7-4-6(11)2-3-8(7)10-9(5)12/h2-5,11H,1H3,(H,10,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.61066  SlogP: 1.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722207  Sterimol/B1: 2.45992  Sterimol/B2: 2.48198  Sterimol/B3: 3.53697
  Sterimol/B4: 5.49948  Sterimol/L: 10.1719 
 
 Surface and Volume Properties
  Accessible surface: 341.661  Positive charged surface: 210.89  Negative charged surface: 130.771  Volume: 152.875
  Hydrophobic surface: 193.789  Hydrophilic surface: 147.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.