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NCID-ZINC05062950

 MMsINC code: MMs02434712
Type: Neutral
Formula: C23H24N2O6
SMILES:   O1c2cc(ccc2OC1)C(C(C(=O)C)C(=O)NCc1ccccc1)C(C(=O)C)C(=O)N
InChI:   InChI=1/C23H24N2O6/c1-13(26)19(22(24)28)21(16-8-9-17-18(10-16)31-12-30-17)20(14(2)27)23(29)25-11-15-6-4-3-5-7-15/h3-10,19-21H,11-12H2,1-2H3,(H2,24,28)(H,25,29)/t19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.453 g/mol  logS: -3.65898  SlogP: 1.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109466  Sterimol/B1: 2.21993  Sterimol/B2: 3.24333  Sterimol/B3: 5.19401
  Sterimol/B4: 9.00956  Sterimol/L: 18.4051 
 
 Surface and Volume Properties
  Accessible surface: 667.248  Positive charged surface: 405.28  Negative charged surface: 261.968  Volume: 390.125
  Hydrophobic surface: 472.515  Hydrophilic surface: 194.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.