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ENAMINE-ZINC04737866

 MMsINC code: MMs01551374
Type: Neutral
Formula: C18H13NO4
SMILES:   Oc1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1C(O)=O
InChI:   InChI=1/C18H13NO4/c20-16-8-6-12(9-14(16)18(22)23)19-10-15-13-4-2-1-3-11(13)5-7-17(15)21/h1-10,20-21H,(H,22,23)/b19-10+

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Potential Energy
Epot(MMFF94)=90.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -4.433  SlogP: 3.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414777  Sterimol/B1: 2.61788  Sterimol/B2: 3.15988  Sterimol/B3: 3.84946
  Sterimol/B4: 6.74625  Sterimol/L: 15.9975 
 
 Surface and Volume Properties
  Accessible surface: 542.358  Positive charged surface: 305.963  Negative charged surface: 225.323  Volume: 283.125
  Hydrophobic surface: 358.546  Hydrophilic surface: 183.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01551375
ENAMINE-ZINC04737866