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PUBCHEM-ZINC06238895

 MMsINC code: MMs03630058
Type: Neutral
Formula: C21H21NO5
SMILES:   Oc1cc(ccc1)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C21H21NO5/c1-27-12-6-11-22-18(15-9-5-10-16(23)13-15)17(20(25)21(22)26)19(24)14-7-3-2-4-8-14/h2-5,7-10,13,17-18,23H,6,11-12H2,1H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -3.7434  SlogP: 2.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135268  Sterimol/B1: 2.39795  Sterimol/B2: 3.26156  Sterimol/B3: 5.74098
  Sterimol/B4: 8.99888  Sterimol/L: 17.3733 
 
 Surface and Volume Properties
  Accessible surface: 639.379  Positive charged surface: 391.926  Negative charged surface: 247.453  Volume: 347.5
  Hydrophobic surface: 483.423  Hydrophilic surface: 155.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.