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CHEMDIV-ZINC05152822

 MMsINC code: MMs00993445
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-4-5-9-16-26(28,23-12-14-24(29-2)15-13-23)25(22-10-7-6-8-11-22)21-27-17-19-30-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/p+1/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -5.66505  SlogP: 3.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133176  Sterimol/B1: 3.29939  Sterimol/B2: 3.92315  Sterimol/B3: 4.3648
  Sterimol/B4: 10.3169  Sterimol/L: 17.4909 
 
 Surface and Volume Properties
  Accessible surface: 744.344  Positive charged surface: 594.65  Negative charged surface: 149.695  Volume: 447
  Hydrophobic surface: 665.229  Hydrophilic surface: 79.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00993444
CHEMDIV-ZINC05152822