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PUBCHEM-ZINC06303445

 MMsINC code: MMs03668303
Type: Ionized
Formula: C22H27N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCCCC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H28N2O6/c25-16-6-4-7-17(26)21(16)14(23-13-3-1-2-10-20(28)29)11-12-15-22-18(27)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/p-1/b23-14-

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Potential Energy
Epot(MMFF94)=24.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -2.52976  SlogP: 1.81574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735578  Sterimol/B1: 3.89565  Sterimol/B2: 4.33743  Sterimol/B3: 4.3897
  Sterimol/B4: 7.04974  Sterimol/L: 19.1834 
 
 Surface and Volume Properties
  Accessible surface: 686.109  Positive charged surface: 429.772  Negative charged surface: 256.337  Volume: 391.875
  Hydrophobic surface: 470.927  Hydrophilic surface: 215.182
 
 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:


MMs03668300
PUBCHEM-ZINC06303445