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ANALYTICONDISCOVERY-ZINC04235403

 MMsINC code: MMs00031405
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)C2CC2)C1
InChI:   InChI=1/C21H22N2O5/c24-20(13-8-9-13)22-16-10-26-19-17(11-27-18(16)19)28-21(25)23-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16-19H,8-11H2,(H,22,24)(H,23,25)/t16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.60606  SlogP: 2.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194467  Sterimol/B1: 2.93796  Sterimol/B2: 3.24098  Sterimol/B3: 3.54507
  Sterimol/B4: 7.39595  Sterimol/L: 21.04 
 
 Surface and Volume Properties
  Accessible surface: 664.23  Positive charged surface: 431.972  Negative charged surface: 221.901  Volume: 354.625
  Hydrophobic surface: 512.569  Hydrophilic surface: 151.661
 
 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.