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SIAL-ZINC04552323

 MMsINC code: MMs03922545
Type: Neutral
Formula: C23H23N3O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ncn(c1)C(OCc1ccccc1)=O)C(OC)=O
InChI:   InChI=1/C23H23N3O6/c1-30-21(27)20(25-22(28)31-14-17-8-4-2-5-9-17)12-19-13-26(16-24-19)23(29)32-15-18-10-6-3-7-11-18/h2-11,13,16,20H,12,14-15H2,1H3,(H,25,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.452 g/mol  logS: -4.72855  SlogP: 3.61127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429985  Sterimol/B1: 2.51558  Sterimol/B2: 3.41326  Sterimol/B3: 3.79076
  Sterimol/B4: 13.5527  Sterimol/L: 17.6519 
 
 Surface and Volume Properties
  Accessible surface: 789.474  Positive charged surface: 506.631  Negative charged surface: 282.844  Volume: 408.875
  Hydrophobic surface: 637.968  Hydrophilic surface: 151.506
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.