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PUBCHEM-ZINC02951709

 MMsINC code: MMs02965602
Type: Ionized
Formula: C24H17N2O5-
SMILES:   O\1c2cc(OC)ccc2C=C(C(=O)Nc2ccccc2)/C/1=N\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C24H18N2O5/c1-30-19-12-9-16-13-20(22(27)25-17-5-3-2-4-6-17)23(31-21(16)14-19)26-18-10-7-15(8-11-18)24(28)29/h2-14H,1H3,(H,25,27)(H,28,29)/p-1/b26-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.409 g/mol  logS: -6.97588  SlogP: 3.2034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362636  Sterimol/B1: 3.63272  Sterimol/B2: 3.642  Sterimol/B3: 3.9027
  Sterimol/B4: 10.3403  Sterimol/L: 18.9933 
 
 Surface and Volume Properties
  Accessible surface: 703.419  Positive charged surface: 388.717  Negative charged surface: 314.702  Volume: 382.75
  Hydrophobic surface: 562.335  Hydrophilic surface: 141.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02965601
PUBCHEM-ZINC02951709