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NCID-ZINC05159123

 MMsINC code: MMs02444872
Type: Neutral
Formula: C24H30N2O6
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NCC(OC)=O
InChI:   InChI=1/C24H30N2O6/c1-24(2,3)32-23(29)26-20(22(28)25-15-21(27)30-4)14-17-10-12-19(13-11-17)31-16-18-8-6-5-7-9-18/h5-13,20H,14-16H2,1-4H3,(H,25,28)(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.512 g/mol  logS: -5.04995  SlogP: 3.25697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421841  Sterimol/B1: 2.24789  Sterimol/B2: 3.65689  Sterimol/B3: 5.14135
  Sterimol/B4: 11.7127  Sterimol/L: 21.4544 
 
 Surface and Volume Properties
  Accessible surface: 781.403  Positive charged surface: 519.079  Negative charged surface: 262.324  Volume: 431.625
  Hydrophobic surface: 604.162  Hydrophilic surface: 177.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.