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ANALYTICONDISCOVERY-ZINC04222803

 MMsINC code: MMs00031304
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C21H22N2O5/c1-13-7-9-14(10-8-13)20(24)23-16-11-26-19-17(12-27-18(16)19)28-21(25)22-15-5-3-2-4-6-15/h2-10,16-19H,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.66114  SlogP: 2.50832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210448  Sterimol/B1: 2.9666  Sterimol/B2: 3.01148  Sterimol/B3: 4.47402
  Sterimol/B4: 5.38804  Sterimol/L: 22.8701 
 
 Surface and Volume Properties
  Accessible surface: 673.736  Positive charged surface: 432.56  Negative charged surface: 241.176  Volume: 358.75
  Hydrophobic surface: 555.746  Hydrophilic surface: 117.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.