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PUBCHEM-ZINC06470896

 MMsINC code: MMs03751901
Type: Ionized
Formula: C19H21N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C(=O)[O-])C)/CCCC1=O
InChI:   InChI=1/C19H22N2O6/c1-10(19(25)26)20-11-4-2-5-13(22)17(11)15(24)9-8-12-18-14(23)6-3-7-16(18)27-21-12/h10,17H,2-9H2,1H3,(H,25,26)/p-1/b20-11-/t10-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=48.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -2.36974  SlogP: 0.64384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130625  Sterimol/B1: 2.70071  Sterimol/B2: 3.56533  Sterimol/B3: 5.19135
  Sterimol/B4: 7.49117  Sterimol/L: 15.2797 
 
 Surface and Volume Properties
  Accessible surface: 587.03  Positive charged surface: 356.636  Negative charged surface: 230.393  Volume: 339.375
  Hydrophobic surface: 394.983  Hydrophilic surface: 192.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03751898
PUBCHEM-ZINC06470896