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ANALYTICONDISCOVERY-ZINC04235823

 MMsINC code: MMs00031571
Type: Neutral
Formula: C18H23N3O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)NCC)C1
InChI:   InChI=1/C18H23N3O6/c1-3-19-17(23)21-13-8-25-16-14(9-26-15(13)16)27-18(24)20-12-6-4-11(5-7-12)10(2)22/h4-7,13-16H,3,8-9H2,1-2H3,(H,20,24)(H2,19,21,23)/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=67.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -2.90002  SlogP: 1.2916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195325  Sterimol/B1: 2.84349  Sterimol/B2: 3.34597  Sterimol/B3: 4.43973
  Sterimol/B4: 4.53431  Sterimol/L: 23.9945 
 
 Surface and Volume Properties
  Accessible surface: 668.873  Positive charged surface: 469.02  Negative charged surface: 199.853  Volume: 344.75
  Hydrophobic surface: 457.583  Hydrophilic surface: 211.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.