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PUBCHEM-ZINC06471094

 MMsINC code: MMs03752003
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.895 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: 0.065122  Sterimol/B1: 2.92115  Sterimol/B2: 3.19886  Sterimol/B3: 4.52946
  Sterimol/B4: 7.70842  Sterimol/L: 16.1098 
 
 Surface and Volume Properties
  Accessible surface: 606.481  Positive charged surface: 376.232  Negative charged surface: 230.249  Volume: 340.125
  Hydrophobic surface: 414.688  Hydrophilic surface: 191.793
 
 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:


MMs03752000
PUBCHEM-ZINC06471094