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PUBCHEM-ZINC06207695

 MMsINC code: MMs03615476
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2cc(ccc2OC1)C(N1CCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H23NO5/c1-2-25-16-8-5-14(6-9-16)20(22-11-3-4-17(22)21(23)24)15-7-10-18-19(12-15)27-13-26-18/h5-10,12,17,20H,2-4,11,13H2,1H3,(H,23,24)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.90514  SlogP: 3.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146667  Sterimol/B1: 3.71954  Sterimol/B2: 4.56398  Sterimol/B3: 4.71731
  Sterimol/B4: 8.02513  Sterimol/L: 16.0193 
 
 Surface and Volume Properties
  Accessible surface: 597.778  Positive charged surface: 424.09  Negative charged surface: 173.688  Volume: 348
  Hydrophobic surface: 455.481  Hydrophilic surface: 142.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.