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PUBCHEM-ZINC05721807

 MMsINC code: MMs03359339
Type: Ionized
Formula: C25H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/p-1/t16-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -6.38007  SlogP: 3.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916151  Sterimol/B1: 4.40932  Sterimol/B2: 4.45382  Sterimol/B3: 4.95004
  Sterimol/B4: 6.17084  Sterimol/L: 16.6867 
 
 Surface and Volume Properties
  Accessible surface: 630.097  Positive charged surface: 346.836  Negative charged surface: 273.014  Volume: 391.625
  Hydrophobic surface: 497.095  Hydrophilic surface: 133.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03359338
PUBCHEM-ZINC05721807