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IFLAB-ZINC04279277

 MMsINC code: MMs02035412
Type: Neutral
Formula: C22H27NO6
SMILES:   O1C(CO)C(O)C(OCc2ccccc2)C(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C22H27NO6/c1-15(25)23-19-21(27-13-16-8-4-2-5-9-16)20(26)18(12-24)29-22(19)28-14-17-10-6-3-7-11-17/h2-11,18-22,24,26H,12-14H2,1H3,(H,23,25)/t18-,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -3.35868  SlogP: 1.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655424  Sterimol/B1: 2.11933  Sterimol/B2: 2.86809  Sterimol/B3: 4.3737
  Sterimol/B4: 10.8826  Sterimol/L: 18.4354 
 
 Surface and Volume Properties
  Accessible surface: 695.218  Positive charged surface: 448.491  Negative charged surface: 246.726  Volume: 387.625
  Hydrophobic surface: 560.694  Hydrophilic surface: 134.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.