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ASINEX-ZINC00354164

 MMsINC code: MMs00123221
Type: Neutral
Formula: C18H13NO3
SMILES:   O=C1N(O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C18H13NO3/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19(17)22)12-8-4-3-7-11(12)13/h1-8,13-16,22H/t13-,14+,15-,16+

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Potential Energy
Epot(MMFF94)=91.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -3.26827  SlogP: 2.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365116  Sterimol/B1: 3.69464  Sterimol/B2: 4.35799  Sterimol/B3: 4.63397
  Sterimol/B4: 4.64366  Sterimol/L: 12.0594 
 
 Surface and Volume Properties
  Accessible surface: 470.747  Positive charged surface: 255.999  Negative charged surface: 214.748  Volume: 261.875
  Hydrophobic surface: 347.745  Hydrophilic surface: 123.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.