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ASINEX-ZINC00512168

 MMsINC code: MMs00137669
Type: Neutral
Formula: C15H15NO4
SMILES:   O=C1N(C(C)=C(C1)C(OC)=O)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H15NO4/c1-9-13(15(19)20-3)8-14(18)16(9)12-6-4-5-11(7-12)10(2)17/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.8205  SlogP: 2.0729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985837  Sterimol/B1: 2.33764  Sterimol/B2: 2.67588  Sterimol/B3: 4.98619
  Sterimol/B4: 5.21579  Sterimol/L: 16.1077 
 
 Surface and Volume Properties
  Accessible surface: 503.494  Positive charged surface: 321.588  Negative charged surface: 181.906  Volume: 258.375
  Hydrophobic surface: 386.36  Hydrophilic surface: 117.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.