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IBS-ZINC04028834

 MMsINC code: MMs01875655
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.254 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: 0.210088  Sterimol/B1: 1.99341  Sterimol/B2: 3.09232  Sterimol/B3: 7.40109
  Sterimol/B4: 10.3455  Sterimol/L: 16.8069 
 
 Surface and Volume Properties
  Accessible surface: 690.804  Positive charged surface: 433.963  Negative charged surface: 256.841  Volume: 386.125
  Hydrophobic surface: 552.411  Hydrophilic surface: 138.393
 
 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.