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PUBCHEM-ZINC06308037

 MMsINC code: MMs03668945
Type: Ionized
Formula: C21H25N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCC(=O)[O-])/CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h19H,3-11H2,1-2H3,(H,27,28)/p-1/b22-13+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -2.95489  SlogP: 1.28154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0918512  Sterimol/B1: 2.8706  Sterimol/B2: 4.08076  Sterimol/B3: 5.85431
  Sterimol/B4: 8.38929  Sterimol/L: 16.452 
 
 Surface and Volume Properties
  Accessible surface: 673.293  Positive charged surface: 403.591  Negative charged surface: 269.702  Volume: 374.75
  Hydrophobic surface: 423.467  Hydrophilic surface: 249.826
 
 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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Parent related molecule:


MMs03668943
PUBCHEM-ZINC06308037