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ENAMINE-ZINC03518524

 MMsINC code: MMs01487581
Type: Neutral
Formula: C21H23NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C21H23NO5/c1-15(20(23)22-17-6-3-2-4-7-17)27-21(24)16-9-11-18(12-10-16)26-14-19-8-5-13-25-19/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,22,23)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -4.83565  SlogP: 3.4284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306791  Sterimol/B1: 2.36904  Sterimol/B2: 2.77923  Sterimol/B3: 5.08919
  Sterimol/B4: 7.86373  Sterimol/L: 20.7731 
 
 Surface and Volume Properties
  Accessible surface: 683.578  Positive charged surface: 437.608  Negative charged surface: 245.969  Volume: 356.5
  Hydrophobic surface: 577.663  Hydrophilic surface: 105.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.