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CHEMBLOCK-ZINC01062831

 MMsINC code: MMs00512120
Type: Ionized
Formula: C20H16NO5-
SMILES:   O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H17NO5/c1-11(2)10-21-18(23)15-8-7-14(9-16(15)19(21)24)17(22)12-3-5-13(6-4-12)20(25)26/h3-9,11H,10H2,1-2H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.35 g/mol  logS: -4.96814  SlogP: 1.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631089  Sterimol/B1: 2.21346  Sterimol/B2: 3.77836  Sterimol/B3: 5.09378
  Sterimol/B4: 5.98337  Sterimol/L: 18.4708 
 
 Surface and Volume Properties
  Accessible surface: 590.999  Positive charged surface: 306.162  Negative charged surface: 284.836  Volume: 321.875
  Hydrophobic surface: 362.148  Hydrophilic surface: 228.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00512119
CHEMBLOCK-ZINC01062831