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NCID-ZINC05955962

 MMsINC code: MMs02513293
Type: Neutral
Formula: C19H22N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OC\C=C\Cc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C19H22N2O6/c22-12-16-14(23)10-17(27-16)21-11-15(18(24)20-19(21)25)26-9-5-4-8-13-6-2-1-3-7-13/h1-7,11,14,16-17,22-23H,8-10,12H2,(H,20,24,25)/b5-4+/t14-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=75.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.01101  SlogP: 0.66327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595595  Sterimol/B1: 2.39292  Sterimol/B2: 5.24108  Sterimol/B3: 5.60401
  Sterimol/B4: 5.78863  Sterimol/L: 17.3791 
 
 Surface and Volume Properties
  Accessible surface: 639.775  Positive charged surface: 419.984  Negative charged surface: 219.792  Volume: 343.625
  Hydrophobic surface: 392.904  Hydrophilic surface: 246.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.