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PUBCHEM-ZINC03122888

 MMsINC code: MMs02997006
Type: Neutral
Formula: C15H13NO3
SMILES:   Oc1ccccc1\C=N\C(C(O)=O)c1ccccc1
InChI:   InChI=1/C15H13NO3/c17-13-9-5-4-8-12(13)10-16-14(15(18)19)11-6-2-1-3-7-11/h1-10,14,17H,(H,18,19)/b16-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -2.88755  SlogP: 2.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150723  Sterimol/B1: 2.59327  Sterimol/B2: 2.94748  Sterimol/B3: 4.59542
  Sterimol/B4: 6.27482  Sterimol/L: 13.816 
 
 Surface and Volume Properties
  Accessible surface: 491.313  Positive charged surface: 283.868  Negative charged surface: 207.445  Volume: 246.25
  Hydrophobic surface: 365.597  Hydrophilic surface: 125.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02997007
PUBCHEM-ZINC03122888