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ANALYTICONDISCOVERY-ZINC04235809

 MMsINC code: MMs00031561
Type: Neutral
Formula: C19H22N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)C2CC2)C1
InChI:   InChI=1/C19H22N2O6/c1-10(22)11-4-6-13(7-5-11)20-19(24)27-15-9-26-16-14(8-25-17(15)16)21-18(23)12-2-3-12/h4-7,12,14-17H,2-3,8-9H2,1H3,(H,20,24)(H,21,23)/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.04045  SlogP: 1.4987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187781  Sterimol/B1: 3.17659  Sterimol/B2: 3.32535  Sterimol/B3: 3.55785
  Sterimol/B4: 5.36074  Sterimol/L: 22.6513 
 
 Surface and Volume Properties
  Accessible surface: 657.488  Positive charged surface: 439.741  Negative charged surface: 217.748  Volume: 343
  Hydrophobic surface: 452.027  Hydrophilic surface: 205.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.