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BACHEM-ZINC04899575

 MMsINC code: MMs00485054
Type: Neutral
Formula: C23H29NO5
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OCCCCCC)=O
InChI:   InChI=1/C23H29NO5/c1-2-3-4-8-15-28-22(26)21(16-18-11-13-20(25)14-12-18)24-23(27)29-17-19-9-6-5-7-10-19/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -5.55806  SlogP: 4.61957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282665  Sterimol/B1: 3.3181  Sterimol/B2: 3.56684  Sterimol/B3: 5.47723
  Sterimol/B4: 7.37791  Sterimol/L: 22.3469 
 
 Surface and Volume Properties
  Accessible surface: 744.217  Positive charged surface: 497.001  Negative charged surface: 247.216  Volume: 402.625
  Hydrophobic surface: 592.425  Hydrophilic surface: 151.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.