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NCID-ZINC05832079

 MMsINC code: MMs02503821
Type: Ionized
Formula: C24H26NO5+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+]2CCOCC2)c2ccccc2)C1=O
InChI:   InChI=1/C24H25NO5/c1-16(26)19(15-25-11-13-29-14-12-25)21(17-7-3-2-4-8-17)22-23(27)18-9-5-6-10-20(18)30-24(22)28/h2-10,19,21,27H,11-15H2,1H3/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -4.41877  SlogP: 1.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202422  Sterimol/B1: 3.09511  Sterimol/B2: 4.12337  Sterimol/B3: 5.01831
  Sterimol/B4: 10.1233  Sterimol/L: 13.623 
 
 Surface and Volume Properties
  Accessible surface: 643.558  Positive charged surface: 431.598  Negative charged surface: 211.96  Volume: 394.25
  Hydrophobic surface: 532.28  Hydrophilic surface: 111.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02503820
NCID-ZINC05832079