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SIAL-ZINC04794452

 MMsINC code: MMs03925537
Type: Neutral
Formula: C14H11NO4
SMILES:   Oc1cc(\N=C\c2ccc(O)cc2)ccc1C(O)=O
InChI:   InChI=1/C14H11NO4/c16-11-4-1-9(2-5-11)8-15-10-3-6-12(14(18)19)13(17)7-10/h1-8,16-17H,(H,18,19)/b15-8+

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Potential Energy
Epot(MMFF94)=60.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.245 g/mol  logS: -2.55512  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239712  Sterimol/B1: 2.097  Sterimol/B2: 2.40126  Sterimol/B3: 3.3619
  Sterimol/B4: 5.16148  Sterimol/L: 16.469 
 
 Surface and Volume Properties
  Accessible surface: 485.919  Positive charged surface: 287.506  Negative charged surface: 198.413  Volume: 233.875
  Hydrophobic surface: 285.345  Hydrophilic surface: 200.574
 
 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


MMs03925538
SIAL-ZINC04794452