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CHEMBRIDGE-ZINC04302827

 MMsINC code: MMs00767731
Type: Neutral
Formula: C18H13NO3
SMILES:   Oc1c2nc(ccc2ccc1)\C=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H13NO3/c20-16-3-1-2-13-9-11-15(19-17(13)16)10-6-12-4-7-14(8-5-12)18(21)22/h1-11,20H,(H,21,22)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -3.98107  SlogP: 3.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000981387  Sterimol/B1: 2.12746  Sterimol/B2: 2.18893  Sterimol/B3: 4.11079
  Sterimol/B4: 4.92141  Sterimol/L: 18.1257 
 
 Surface and Volume Properties
  Accessible surface: 540.739  Positive charged surface: 283.278  Negative charged surface: 251.926  Volume: 275.875
  Hydrophobic surface: 378.495  Hydrophilic surface: 162.244
 
 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


MMs00767732
CHEMBRIDGE-ZINC04302827