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ANALYTICONDISCOVERY-ZINC04259143

 MMsINC code: MMs00033746
Type: Neutral
Formula: C18H22N2O7
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)c2cc(ccc2)C(OC)=O)C1
InChI:   InChI=1/C18H22N2O7/c1-3-19-18(23)27-13-9-26-14-12(8-25-15(13)14)20-16(21)10-5-4-6-11(7-10)17(22)24-2/h4-7,12-15H,3,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.381 g/mol  logS: -3.0723  SlogP: 0.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217497  Sterimol/B1: 2.15341  Sterimol/B2: 3.22444  Sterimol/B3: 3.95351
  Sterimol/B4: 6.32458  Sterimol/L: 23.2719 
 
 Surface and Volume Properties
  Accessible surface: 670.067  Positive charged surface: 488.797  Negative charged surface: 181.27  Volume: 343.625
  Hydrophobic surface: 485.179  Hydrophilic surface: 184.888
 
 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.