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ANALYTICONDISCOVERY-ZINC04260425

 MMsINC code: MMs00034514
Type: Neutral
Formula: C21H23NO4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C21H23NO4/c1-14-7-9-16(10-8-14)21(23)22-17-12-25-20-18(13-26-19(17)20)24-11-15-5-3-2-4-6-15/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)=114.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.49843  SlogP: 2.74282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490872  Sterimol/B1: 2.93997  Sterimol/B2: 3.62415  Sterimol/B3: 4.2207
  Sterimol/B4: 4.81688  Sterimol/L: 21.0148 
 
 Surface and Volume Properties
  Accessible surface: 649.708  Positive charged surface: 422.513  Negative charged surface: 227.196  Volume: 347
  Hydrophobic surface: 578.985  Hydrophilic surface: 70.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.