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ENAMINE-ZINC00959168

 MMsINC code: MMs01236869
Type: Neutral
Formula: C28H22N2O6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)c2)C(=CC1=O)c
1ccccc1
InChI:   InChI=1/C28H22N2O6/c31-26(30-24(28(33)34)12-18-15-29-23-9-5-4-8-20(18)23)16-35-19-10-11-21-22(17-6-2-1-3-7-17)14-27(32)36-25(21)13-19/h1-11,13-15,24,29H,12,16H2,(H,30,31)(H,33,34)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.492 g/mol  logS: -6.88655  SlogP: 3.52676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103371  Sterimol/B1: 2.6674  Sterimol/B2: 3.93641  Sterimol/B3: 7.80144
  Sterimol/B4: 8.08489  Sterimol/L: 19.2458 
 
 Surface and Volume Properties
  Accessible surface: 789.197  Positive charged surface: 432.696  Negative charged surface: 352.483  Volume: 440.875
  Hydrophobic surface: 553.62  Hydrophilic surface: 235.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs01236870
ENAMINE-ZINC00959168