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PUBCHEM-ZINC00561792

 MMsINC code: MMs02703728
Type: Neutral
Formula: C14H13NO3
SMILES:   o1c(C)c(cc1C)\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H13NO3/c1-9-7-12(10(2)18-9)8-15-13-5-3-11(4-6-13)14(16)17/h3-8H,1-2H3,(H,16,17)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.262 g/mol  logS: -3.50445  SlogP: 3.34524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267277  Sterimol/B1: 2.45159  Sterimol/B2: 2.59042  Sterimol/B3: 3.12763
  Sterimol/B4: 5.43472  Sterimol/L: 16.3865 
 
 Surface and Volume Properties
  Accessible surface: 487.055  Positive charged surface: 279.53  Negative charged surface: 207.525  Volume: 234.375
  Hydrophobic surface: 365.681  Hydrophilic surface: 121.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02703729
PUBCHEM-ZINC00561792