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PUBCHEM-ZINC06303466

 MMsINC code: MMs03668318
Type: Ionized
Formula: C19H21N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCC(=O)[O-])/CCCC1=O
InChI:   InChI=1/C19H22N2O6/c22-13-4-1-3-11(20-10-9-17(25)26)18(13)15(24)8-7-12-19-14(23)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/p-1/b20-11-/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -1.92445  SlogP: 0.64544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10651  Sterimol/B1: 2.45615  Sterimol/B2: 5.21563  Sterimol/B3: 5.59383
  Sterimol/B4: 6.35352  Sterimol/L: 14.9045 
 
 Surface and Volume Properties
  Accessible surface: 612.082  Positive charged surface: 367.526  Negative charged surface: 244.556  Volume: 337.25
  Hydrophobic surface: 405.672  Hydrophilic surface: 206.41
 
 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:


MMs03668315
PUBCHEM-ZINC06303466