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PUBCHEM-ZINC06303438

 MMsINC code: MMs03668295
Type: Ionized
Formula: C18H19N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C18H20N2O6/c21-12-3-1-4-13(22)17(12)10(19-9-16(24)25)7-8-11-18-14(23)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/p-1/b19-10-

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Potential Energy
Epot(MMFF94)=47.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -2.04253  SlogP: 0.25534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699159  Sterimol/B1: 3.77472  Sterimol/B2: 4.34503  Sterimol/B3: 4.38342
  Sterimol/B4: 5.57186  Sterimol/L: 16.434 
 
 Surface and Volume Properties
  Accessible surface: 571.852  Positive charged surface: 334.389  Negative charged surface: 237.462  Volume: 320.375
  Hydrophobic surface: 384.106  Hydrophilic surface: 187.746
 
 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:


MMs03668292
PUBCHEM-ZINC06303438