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NCID-ZINC01630568

 MMsINC code: MMs02275776
Type: Ionized
Formula: C24H28NO4+
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](CC)CC)c2ccccc2)C1=O
InChI:   InChI=1/C24H27NO4/c1-4-25(5-2)15-19(16(3)26)21(17-11-7-6-8-12-17)22-23(27)18-13-9-10-14-20(18)29-24(22)28/h6-14,19,21,27H,4-5,15H2,1-3H3/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -4.78171  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259501  Sterimol/B1: 2.54795  Sterimol/B2: 4.5726  Sterimol/B3: 6.86412
  Sterimol/B4: 8.28575  Sterimol/L: 13.6888 
 
 Surface and Volume Properties
  Accessible surface: 652.227  Positive charged surface: 419.53  Negative charged surface: 232.696  Volume: 400.125
  Hydrophobic surface: 523.876  Hydrophilic surface: 128.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02275775
NCID-ZINC01630568