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CHEMDIV-ZINC06947920

 MMsINC code: MMs01067810
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.251 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: 0.0933846  Sterimol/B1: 4.05052  Sterimol/B2: 4.74222  Sterimol/B3: 5.55589
  Sterimol/B4: 8.67911  Sterimol/L: 19.6862 
 
 Surface and Volume Properties
  Accessible surface: 754.508  Positive charged surface: 576.335  Negative charged surface: 178.173  Volume: 447.125
  Hydrophobic surface: 663.866  Hydrophilic surface: 90.642
 
 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:


MMs01067809
CHEMDIV-ZINC06947920