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VITASM-ZINC04814087

 MMsINC code: MMs03966001
Type: Neutral
Formula: C21H18N2O4
SMILES:   o1c(ccc1\C=N\NC(=O)c1ccccc1)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H18N2O4/c1-2-26-21(25)17-10-8-15(9-11-17)19-13-12-18(27-19)14-22-23-20(24)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,24)/b22-14+

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Potential Energy
Epot(MMFF94)=105.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -6.39384  SlogP: 3.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00185869  Sterimol/B1: 2.37544  Sterimol/B2: 2.37617  Sterimol/B3: 4.20128
  Sterimol/B4: 6.32537  Sterimol/L: 23.7143 
 
 Surface and Volume Properties
  Accessible surface: 683.648  Positive charged surface: 399.606  Negative charged surface: 284.042  Volume: 346.25
  Hydrophobic surface: 536.019  Hydrophilic surface: 147.629
 
 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.