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NCID-ZINC05160826

 MMsINC code: MMs02445403
Type: Neutral
Formula: C28H28N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)c1ccc(N(C=O)C)cc1)CCC(OCc1ccccc1)=O
InChI:   InChI=1/C28H28N2O6/c1-30(20-31)24-14-12-23(13-15-24)27(33)29-25(28(34)36-19-22-10-6-3-7-11-22)16-17-26(32)35-18-21-8-4-2-5-9-21/h2-15,20,25H,16-19H2,1H3,(H,29,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.54 g/mol  logS: -5.95922  SlogP: 4.1774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703225  Sterimol/B1: 2.29858  Sterimol/B2: 3.52449  Sterimol/B3: 5.25166
  Sterimol/B4: 13.1866  Sterimol/L: 20.8874 
 
 Surface and Volume Properties
  Accessible surface: 864.256  Positive charged surface: 515.373  Negative charged surface: 348.883  Volume: 469.25
  Hydrophobic surface: 696.05  Hydrophilic surface: 168.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.