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NCID-ZINC04536456

 MMsINC code: MMs02390341
Type: Neutral
Formula: C23H28N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C(OC)=O
InChI:   InChI=1/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -4.38674  SlogP: 2.80987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475843  Sterimol/B1: 2.51169  Sterimol/B2: 2.69569  Sterimol/B3: 4.61814
  Sterimol/B4: 10.6714  Sterimol/L: 19.628 
 
 Surface and Volume Properties
  Accessible surface: 734.774  Positive charged surface: 479.418  Negative charged surface: 255.355  Volume: 411.375
  Hydrophobic surface: 555.363  Hydrophilic surface: 179.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.