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CHEMDIV-ZINC06811469

 MMsINC code: MMs01039153
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC(C)C)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-4-30-24-12-10-23(11-13-24)26(28,15-14-21(2)3)25(22-8-6-5-7-9-22)20-27-16-18-29-19-17-27/h5-13,21,25,28H,4,14-20H2,1-3H3/p+1/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -5.47704  SlogP: 3.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145117  Sterimol/B1: 3.49549  Sterimol/B2: 4.3355  Sterimol/B3: 6.79474
  Sterimol/B4: 8.30224  Sterimol/L: 17.6214 
 
 Surface and Volume Properties
  Accessible surface: 726.869  Positive charged surface: 557.395  Negative charged surface: 169.474  Volume: 447.375
  Hydrophobic surface: 619.831  Hydrophilic surface: 107.038
 
 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:


MMs01039152
CHEMDIV-ZINC06811469