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ASINEX-ZINC04839522

 MMsINC code: MMs00377095
Type: Ionized
Formula: C20H12NO4-
SMILES:   O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-])c1cc(ccc1)C
InChI:   InChI=1/C20H13NO4/c1-11-4-2-5-12(10-11)21-18(22)15-7-3-6-13-14(20(24)25)8-9-16(17(13)15)19(21)23/h2-10H,1H3,(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=90.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.319 g/mol  logS: -6.34024  SlogP: 2.31232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224349  Sterimol/B1: 2.56193  Sterimol/B2: 3.08856  Sterimol/B3: 3.51362
  Sterimol/B4: 6.7195  Sterimol/L: 15.8425 
 
 Surface and Volume Properties
  Accessible surface: 528.938  Positive charged surface: 252.317  Negative charged surface: 266.388  Volume: 298.625
  Hydrophobic surface: 391.1  Hydrophilic surface: 137.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00377094
ASINEX-ZINC04839522