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CHEMDIV-ZINC04584218

 MMsINC code: MMs00938536
Type: Ionized
Formula: C27H40NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(C(C)C)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-21(2)14-17-31-25-12-10-24(11-13-25)27(29,22(3)4)26(23-8-6-5-7-9-23)20-28-15-18-30-19-16-28/h5-13,21-22,26,29H,14-20H2,1-4H3/p+1/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -5.36536  SlogP: 3.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960378  Sterimol/B1: 2.68834  Sterimol/B2: 5.90973  Sterimol/B3: 6.18171
  Sterimol/B4: 7.01409  Sterimol/L: 19.8346 
 
 Surface and Volume Properties
  Accessible surface: 761.662  Positive charged surface: 575.953  Negative charged surface: 185.709  Volume: 466.375
  Hydrophobic surface: 647.021  Hydrophilic surface: 114.641
 
 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:


MMs00938535
CHEMDIV-ZINC04584218