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PUBCHEM-ZINC06303441

 MMsINC code: MMs03668298
Type: Ionized
Formula: C19H21N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/CCC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H22N2O6/c22-13-3-1-4-14(23)18(13)11(20-10-9-17(25)26)7-8-12-19-15(24)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/p-1/b20-11+

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Potential Energy
Epot(MMFF94)=15.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -1.92445  SlogP: 0.64544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761431  Sterimol/B1: 3.35077  Sterimol/B2: 4.79086  Sterimol/B3: 4.82577
  Sterimol/B4: 7.20689  Sterimol/L: 15.0621 
 
 Surface and Volume Properties
  Accessible surface: 613.418  Positive charged surface: 364.401  Negative charged surface: 249.017  Volume: 338.5
  Hydrophobic surface: 394.435  Hydrophilic surface: 218.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03668296
PUBCHEM-ZINC06303441