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PUBCHEM-ZINC06424487

 MMsINC code: MMs03724141
Type: Neutral
Formula: C21H27NO4
SMILES:   Oc1ccc(cc1NC(OCC)=O)C(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C21H27NO4/c1-4-17(14-7-10-16(23)11-8-14)18(5-2)15-9-12-20(24)19(13-15)22-21(25)26-6-3/h7-13,17-18,23-24H,4-6H2,1-3H3,(H,22,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -5.81928  SlogP: 5.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16035  Sterimol/B1: 2.20952  Sterimol/B2: 4.86906  Sterimol/B3: 6.38007
  Sterimol/B4: 8.14609  Sterimol/L: 16.8484 
 
 Surface and Volume Properties
  Accessible surface: 650.861  Positive charged surface: 449.05  Negative charged surface: 201.811  Volume: 361.5
  Hydrophobic surface: 431.452  Hydrophilic surface: 219.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.