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OTAVA-ZINC04226607

 MMsINC code: MMs02583214
Type: Neutral
Formula: C18H14N2O4
SMILES:   OC(=O)c1cc(Nc2cc(nc3c2cccc3C(O)=O)C)ccc1
InChI:   InChI=1/C18H14N2O4/c1-10-8-15(20-12-5-2-4-11(9-12)17(21)22)13-6-3-7-14(18(23)24)16(13)19-10/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=100.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -3.84593  SlogP: 3.68322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500017  Sterimol/B1: 2.03138  Sterimol/B2: 2.11276  Sterimol/B3: 4.46043
  Sterimol/B4: 7.95827  Sterimol/L: 15.6641 
 
 Surface and Volume Properties
  Accessible surface: 540.531  Positive charged surface: 312.803  Negative charged surface: 222.506  Volume: 290.625
  Hydrophobic surface: 338.508  Hydrophilic surface: 202.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02583215
OTAVA-ZINC04226607