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PUBCHEM-ZINC06471084

 MMsINC code: MMs03751970
Type: Ionized
Formula: C19H21N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C(C(=O)[O-])C)\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H22N2O6/c1-10(19(25)26)20-11(17-13(22)4-2-5-14(17)23)8-9-12-18-15(24)6-3-7-16(18)27-21-12/h10,17H,2-9H2,1H3,(H,25,26)/p-1/b20-11+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -2.36974  SlogP: 0.64384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981422  Sterimol/B1: 2.57523  Sterimol/B2: 2.85577  Sterimol/B3: 5.28089
  Sterimol/B4: 7.87597  Sterimol/L: 14.9759 
 
 Surface and Volume Properties
  Accessible surface: 589.817  Positive charged surface: 346.783  Negative charged surface: 243.033  Volume: 338.625
  Hydrophobic surface: 383.065  Hydrophilic surface: 206.752
 
 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:


MMs03751968
PUBCHEM-ZINC06471084