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CHEMBRIDGE-ZINC01159755

 MMsINC code: MMs00675622
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C21H24N2O5/c1-26-18-10-15(11-19(12-18)27-2)21(25)23-16-7-5-14(6-8-16)20(24)22-13-17-4-3-9-28-17/h5-8,10-12,17H,3-4,9,13H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.29678  SlogP: 2.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126431  Sterimol/B1: 2.50248  Sterimol/B2: 2.50471  Sterimol/B3: 3.40349
  Sterimol/B4: 7.99748  Sterimol/L: 21.0358 
 
 Surface and Volume Properties
  Accessible surface: 691.793  Positive charged surface: 497.907  Negative charged surface: 193.885  Volume: 367
  Hydrophobic surface: 578.552  Hydrophilic surface: 113.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.