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PUBCHEM-ZINC06656935

 MMsINC code: MMs03836701
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C)c1cccc(OC)c1C(N1CCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H27NO5/c1-4-28-16-12-10-15(11-13-16)21(23-14-6-7-17(23)22(24)25)20-18(26-2)8-5-9-19(20)27-3/h5,8-13,17,21H,4,6-7,14H2,1-3H3,(H,24,25)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.0508  SlogP: 3.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322819  Sterimol/B1: 4.23505  Sterimol/B2: 5.27432  Sterimol/B3: 5.42891
  Sterimol/B4: 6.9708  Sterimol/L: 14.5903 
 
 Surface and Volume Properties
  Accessible surface: 641.359  Positive charged surface: 484.201  Negative charged surface: 157.158  Volume: 376.375
  Hydrophobic surface: 546.006  Hydrophilic surface: 95.353
 
 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.