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CHEMDIV-ZINC04716304

 MMsINC code: MMs00944244
Type: Ionized
Formula: C27H40NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-4-15-27(29,24-10-12-25(13-11-24)31-18-14-22(2)3)26(23-8-6-5-7-9-23)21-28-16-19-30-20-17-28/h5-13,22,26,29H,4,14-21H2,1-3H3/p+1/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -5.67881  SlogP: 4.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897738  Sterimol/B1: 2.1711  Sterimol/B2: 3.82542  Sterimol/B3: 5.21436
  Sterimol/B4: 11.0455  Sterimol/L: 20.1378 
 
 Surface and Volume Properties
  Accessible surface: 768.526  Positive charged surface: 587.929  Negative charged surface: 180.597  Volume: 465.625
  Hydrophobic surface: 663.898  Hydrophilic surface: 104.628
 
 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:


MMs00944243
CHEMDIV-ZINC04716304