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PUBCHEM-ZINC06308267

 MMsINC code: MMs03669113
Type: Ionized
Formula: C21H25N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/CCC(=O)[O-])\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-21(2)10-15(25)19(16(26)11-21)12(22-9-8-18(27)28)6-7-13-20-14(24)4-3-5-17(20)29-23-13/h19H,3-11H2,1-2H3,(H,27,28)/p-1/b22-12+

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Potential Energy
Epot(MMFF94)=28.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -2.95489  SlogP: 1.28154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642582  Sterimol/B1: 2.47647  Sterimol/B2: 3.85199  Sterimol/B3: 4.1703
  Sterimol/B4: 9.56595  Sterimol/L: 17.3978 
 
 Surface and Volume Properties
  Accessible surface: 651.153  Positive charged surface: 385.143  Negative charged surface: 266.01  Volume: 372.125
  Hydrophobic surface: 410.156  Hydrophilic surface: 240.997
 
 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:


MMs03669111
PUBCHEM-ZINC06308267