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CHEMBLOCK-ZINC04015450

 MMsINC code: MMs00541584
Type: Ionized
Formula: C21H20N2O6-2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)CCC(=O)[O-])cc1)CCC(=O)[O-]
InChI:   InChI=1/C21H22N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-8H,9-13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.9457  SlogP: 0.21457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522479  Sterimol/B1: 3.03855  Sterimol/B2: 3.34718  Sterimol/B3: 4.99307
  Sterimol/B4: 6.90871  Sterimol/L: 23.1019 
 
 Surface and Volume Properties
  Accessible surface: 691.749  Positive charged surface: 382.972  Negative charged surface: 308.777  Volume: 368.5
  Hydrophobic surface: 408.77  Hydrophilic surface: 282.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00541583
CHEMBLOCK-ZINC04015450