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PUBCHEM-ZINC06707788

 MMsINC code: MMs03844317
Type: Ionized
Formula: C12H13N2O3-
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14N2O3/c1-6(2)10-11(15)14-9-5-7(12(16)17)3-4-8(9)13-10/h3-6,10,13H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -2.49287  SlogP: 0.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848482  Sterimol/B1: 2.37691  Sterimol/B2: 3.45476  Sterimol/B3: 3.89678
  Sterimol/B4: 4.95321  Sterimol/L: 13.091 
 
 Surface and Volume Properties
  Accessible surface: 426.528  Positive charged surface: 241.996  Negative charged surface: 184.533  Volume: 215.75
  Hydrophobic surface: 225.047  Hydrophilic surface: 201.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03844316
PUBCHEM-ZINC06707788