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PUBCHEM-ZINC05648615

 MMsINC code: MMs03335081
Type: Neutral
Formula: C19H15NO3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C19H15NO3/c21-18-10-7-14-3-1-2-4-16(14)17(18)12-20-15-8-5-13(6-9-15)11-19(22)23/h1-10,12,21H,11H2,(H,22,23)/b20-12+

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Potential Energy
Epot(MMFF94)=84.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.333 g/mol  logS: -4.85642  SlogP: 3.92307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273951  Sterimol/B1: 3.03631  Sterimol/B2: 3.13951  Sterimol/B3: 3.15535
  Sterimol/B4: 7.02802  Sterimol/L: 17.679 
 
 Surface and Volume Properties
  Accessible surface: 558.788  Positive charged surface: 321.109  Negative charged surface: 226.608  Volume: 295.375
  Hydrophobic surface: 415.678  Hydrophilic surface: 143.11
 
 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


MMs03335082
PUBCHEM-ZINC05648615