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NANOSIN-ZINC04738069

 MMsINC code: MMs02210381
Type: Neutral
Formula: C18H13NO3
SMILES:   Oc1cc2c(cc1\C=N\c1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C18H13NO3/c20-17-10-14-4-2-1-3-13(14)9-15(17)11-19-16-7-5-12(6-8-16)18(21)22/h1-11,20H,(H,21,22)/b19-11+

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Potential Energy
Epot(MMFF94)=77.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -4.79495  SlogP: 3.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017754  Sterimol/B1: 2.5294  Sterimol/B2: 2.79123  Sterimol/B3: 3.08127
  Sterimol/B4: 5.56365  Sterimol/L: 18.1041 
 
 Surface and Volume Properties
  Accessible surface: 538.639  Positive charged surface: 297.639  Negative charged surface: 229.929  Volume: 275.625
  Hydrophobic surface: 390.372  Hydrophilic surface: 148.267
 
 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


MMs02210382
NANOSIN-ZINC04738069