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ANALYTICONDISCOVERY-ZINC04235406

 MMsINC code: MMs00031406
Type: Neutral
Formula: C19H20N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)C)C1
InChI:   InChI=1/C19H20N2O5/c1-11(22)20-15-9-24-18-16(10-25-17(15)18)26-19(23)21-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,15-18H,9-10H2,1H3,(H,20,22)(H,21,23)/t15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -4.30456  SlogP: 2.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236124  Sterimol/B1: 2.47984  Sterimol/B2: 3.93109  Sterimol/B3: 4.54463
  Sterimol/B4: 5.52291  Sterimol/L: 19.8061 
 
 Surface and Volume Properties
  Accessible surface: 615.763  Positive charged surface: 397.901  Negative charged surface: 207.156  Volume: 326.375
  Hydrophobic surface: 493.008  Hydrophilic surface: 122.755
 
 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.