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CHEMBLOCK-ZINC04551031

 MMsINC code: MMs00556395
Type: Ionized
Formula: C24H17N2O5-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccccc2C(=O)[O-])C(=O)c2c1cccc2
InChI:   InChI=1/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.409 g/mol  logS: -5.99038  SlogP: 1.89607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109501  Sterimol/B1: 2.14214  Sterimol/B2: 3.90032  Sterimol/B3: 4.36879
  Sterimol/B4: 9.53776  Sterimol/L: 16.0818 
 
 Surface and Volume Properties
  Accessible surface: 647.34  Positive charged surface: 314.288  Negative charged surface: 333.052  Volume: 377.875
  Hydrophobic surface: 504.584  Hydrophilic surface: 142.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00556394
CHEMBLOCK-ZINC04551031