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PUBCHEM-ZINC04977640

 MMsINC code: MMs03187210
Type: Neutral
Formula: C8H11NO2
SMILES:   OC(=O)C(N)C=1CC=CCC=1
InChI:   InChI=1/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.5251  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21553  Sterimol/B1: 2.34851  Sterimol/B2: 3.32319  Sterimol/B3: 3.48294
  Sterimol/B4: 4.8329  Sterimol/L: 9.92112 
 
 Surface and Volume Properties
  Accessible surface: 340.035  Positive charged surface: 233.451  Negative charged surface: 106.584  Volume: 151
  Hydrophobic surface: 153.131  Hydrophilic surface: 186.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03187211
PUBCHEM-ZINC04977640