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PUBCHEM-ZINC03758956

 MMsINC code: MMs03072734
Type: Neutral
Formula: C23H29NO5
SMILES:   O(CC)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C23H29NO5/c1-4-29-21-8-6-5-7-18(21)22(24-13-11-16(12-14-24)23(25)26)19-15-17(27-2)9-10-20(19)28-3/h5-10,15-16,22H,4,11-14H2,1-3H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -3.80728  SlogP: 4.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344499  Sterimol/B1: 2.29912  Sterimol/B2: 2.43868  Sterimol/B3: 7.95375
  Sterimol/B4: 10.8925  Sterimol/L: 14.206 
 
 Surface and Volume Properties
  Accessible surface: 669.41  Positive charged surface: 494.788  Negative charged surface: 174.622  Volume: 390.75
  Hydrophobic surface: 541.834  Hydrophilic surface: 127.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.