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PUBCHEM-ZINC04977640

 MMsINC code: MMs03187211
Type: Ionized
Formula: C8H10NO2-
SMILES:   O=C([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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.173 g/mol  logS: -0.78555  SlogP: -0.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161968  Sterimol/B1: 2.78348  Sterimol/B2: 3.36311  Sterimol/B3: 4.07681
  Sterimol/B4: 4.95589  Sterimol/L: 10.4738 
 
 Surface and Volume Properties
  Accessible surface: 335.023  Positive charged surface: 202.42  Negative charged surface: 132.604  Volume: 148.625
  Hydrophobic surface: 154.623  Hydrophilic surface: 180.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03187210
PUBCHEM-ZINC04977640