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AURORAFEINCHEMIE-ZINC06740850

 MMsINC code: MMs00480632
Type: Neutral
Formula: C14H10N2O3
SMILES:   Oc1ccc(cc1)-c1[nH]c2c(n1)cccc2C(O)=O
InChI:   InChI=1/C14H10N2O3/c17-9-6-4-8(5-7-9)13-15-11-3-1-2-10(14(18)19)12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.245 g/mol  logS: -4.09769  SlogP: 2.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00181504  Sterimol/B1: 2.097  Sterimol/B2: 2.24062  Sterimol/B3: 3.0301
  Sterimol/B4: 6.43768  Sterimol/L: 14.3821 
 
 Surface and Volume Properties
  Accessible surface: 460.136  Positive charged surface: 255.306  Negative charged surface: 204.83  Volume: 226.875
  Hydrophobic surface: 293.024  Hydrophilic surface: 167.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00480633
AURORAFEINCHEMIE-ZINC06740850