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ANALYTICONDISCOVERY-ZINC04260412

 MMsINC code: MMs00034504
Type: Neutral
Formula: C21H23NO5
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C21H23NO5/c1-24-16-9-7-15(8-10-16)21(23)22-17-12-26-20-18(13-27-19(17)20)25-11-14-5-3-2-4-6-14/h2-10,17-20H,11-13H2,1H3,(H,22,23)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.07489  SlogP: 2.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046677  Sterimol/B1: 2.18916  Sterimol/B2: 3.70898  Sterimol/B3: 4.4171
  Sterimol/B4: 5.99217  Sterimol/L: 21.6841 
 
 Surface and Volume Properties
  Accessible surface: 671.44  Positive charged surface: 459.115  Negative charged surface: 212.325  Volume: 354.875
  Hydrophobic surface: 589.403  Hydrophilic surface: 82.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.