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PUBCHEM-ZINC06303470

 MMsINC code: MMs03668321
Type: Ionized
Formula: C22H27N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCCCC(=O)[O-])/CCCC1=O
InChI:   InChI=1/C22H28N2O6/c25-16-7-4-6-14(23-13-3-1-2-10-20(28)29)21(16)18(27)12-11-15-22-17(26)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/p-1/b23-14+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -2.52976  SlogP: 1.81574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0617383  Sterimol/B1: 2.71707  Sterimol/B2: 4.37409  Sterimol/B3: 5.17564
  Sterimol/B4: 10.3539  Sterimol/L: 18.2004 
 
 Surface and Volume Properties
  Accessible surface: 723.858  Positive charged surface: 466.468  Negative charged surface: 257.39  Volume: 392.5
  Hydrophobic surface: 504.66  Hydrophilic surface: 219.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03668319
PUBCHEM-ZINC06303470