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PUBCHEM-ZINC00874152

 MMsINC code: MMs02740408
Type: Neutral
Formula: C17H13NO3
SMILES:   Oc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C17H13NO3/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(18-15)11-3-5-12(19)6-4-11/h2-9,19H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.44997  SlogP: 3.61402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00489728  Sterimol/B1: 2.08431  Sterimol/B2: 2.5073  Sterimol/B3: 3.9019
  Sterimol/B4: 6.79805  Sterimol/L: 15.6929 
 
 Surface and Volume Properties
  Accessible surface: 507.075  Positive charged surface: 275.535  Negative charged surface: 220.356  Volume: 259.75
  Hydrophobic surface: 347.695  Hydrophilic surface: 159.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02740409
PUBCHEM-ZINC00874152