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NCID-ZINC05835345

 MMsINC code: MMs02504493
Type: Ionized
Formula: C21H19N2O6-
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C\c1ccccc1O)CCC(=O)[O-]
InChI:   InChI=1/C21H20N2O6/c24-17-9-5-4-8-14(17)12-16(22-19(27)13-6-2-1-3-7-13)20-23-15(21(28)29-20)10-11-18(25)26/h1-9,12,15,20,23-24H,10-11H2,(H,22,27)(H,25,26)/p-1/b16-12-/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.391 g/mol  logS: -4.05299  SlogP: 0.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102768  Sterimol/B1: 2.90916  Sterimol/B2: 3.79769  Sterimol/B3: 4.67543
  Sterimol/B4: 9.9257  Sterimol/L: 15.8476 
 
 Surface and Volume Properties
  Accessible surface: 648.171  Positive charged surface: 338.479  Negative charged surface: 309.692  Volume: 361.125
  Hydrophobic surface: 433.076  Hydrophilic surface: 215.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02504492
NCID-ZINC05835345