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NCID-ZINC06041565

 MMsINC code: MMs02519764
Type: Neutral
Formula: C19H13NO4
SMILES:   OC1(N(C(=O)c2c1cccc2)c1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C19H13NO4/c21-17-14-9-3-4-10-15(14)19(24,18(22)23)20(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,24H,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=119.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.316 g/mol  logS: -5.09842  SlogP: 3.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147801  Sterimol/B1: 2.86442  Sterimol/B2: 3.75534  Sterimol/B3: 4.6843
  Sterimol/B4: 7.15491  Sterimol/L: 14.1911 
 
 Surface and Volume Properties
  Accessible surface: 520.931  Positive charged surface: 258.877  Negative charged surface: 252.971  Volume: 290.25
  Hydrophobic surface: 389.441  Hydrophilic surface: 131.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02519765
NCID-ZINC06041565