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PUBCHEM-ZINC03760480

 MMsINC code: MMs03073187
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C22H27NO4/c1-3-27-18-8-6-7-17(15-18)21(19-9-4-5-10-20(19)26-2)23-13-11-16(12-14-23)22(24)25/h4-10,15-16,21H,3,11-14H2,1-2H3,(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.7569  SlogP: 4.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147999  Sterimol/B1: 3.26869  Sterimol/B2: 3.40532  Sterimol/B3: 5.439
  Sterimol/B4: 9.12601  Sterimol/L: 16.5204 
 
 Surface and Volume Properties
  Accessible surface: 644.288  Positive charged surface: 465.082  Negative charged surface: 179.205  Volume: 366.5
  Hydrophobic surface: 523.13  Hydrophilic surface: 121.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.