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ASINEX-ZINC00784033

 MMsINC code: MMs00162807
Type: Neutral
Formula: C20H13NO3
SMILES:   Oc1ccc(N2C(=O)c3c4c(ccc5CCc(c45)cc3)C2=O)cc1
InChI:   InChI=1/C20H13NO3/c22-14-7-5-13(6-8-14)21-19(23)15-9-3-11-1-2-12-4-10-16(20(21)24)18(15)17(11)12/h3-10,22H,1-2H2

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Potential Energy
Epot(MMFF94)=111.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.328 g/mol  logS: -6.12032  SlogP: 3.44454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497924  Sterimol/B1: 2.42054  Sterimol/B2: 4.77853  Sterimol/B3: 4.82467
  Sterimol/B4: 4.89744  Sterimol/L: 15.6933 
 
 Surface and Volume Properties
  Accessible surface: 512.789  Positive charged surface: 294.434  Negative charged surface: 210.533  Volume: 287.5
  Hydrophobic surface: 401.838  Hydrophilic surface: 110.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.