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PUBCHEM-ZINC04202577

 MMsINC code: MMs03098894
Type: Ionized
Formula: C9H12NO2-
SMILES:   O=C([O-])CCc1c(c[nH]c1C)C
InChI:   InChI=1/C9H13NO2/c1-6-5-10-7(2)8(6)3-4-9(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=4.80197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.4752  SlogP: 0.31401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13045  Sterimol/B1: 2.18151  Sterimol/B2: 2.68236  Sterimol/B3: 3.16809
  Sterimol/B4: 7.21817  Sterimol/L: 10.8804 
 
 Surface and Volume Properties
  Accessible surface: 368.826  Positive charged surface: 213.911  Negative charged surface: 154.914  Volume: 167.625
  Hydrophobic surface: 218.4  Hydrophilic surface: 150.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03098893
PUBCHEM-ZINC04202577