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CHEMDIV-ZINC06947936

 MMsINC code: MMs01067816
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-5-18-30-24-13-11-23(12-14-24)26(28,15-4-2)25(22-9-7-6-8-10-22)21-27-16-19-29-20-17-27/h6-14,25,28H,3-5,15-21H2,1-2H3/p+1/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -5.16359  SlogP: 3.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850048  Sterimol/B1: 3.84062  Sterimol/B2: 4.39071  Sterimol/B3: 6.21151
  Sterimol/B4: 7.64597  Sterimol/L: 19.9303 
 
 Surface and Volume Properties
  Accessible surface: 747.394  Positive charged surface: 576.143  Negative charged surface: 171.251  Volume: 449.875
  Hydrophobic surface: 658.136  Hydrophilic surface: 89.258
 
 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:


MMs01067815
CHEMDIV-ZINC06947936