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PUBCHEM-ZINC06883051

 MMsINC code: MMs03887044
Type: Ionized
Formula: C26H36NO4+
SMILES:   O(CC(OC(=O)c1ccc(OC)cc1)C[NH+]1CCCCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H35NO4/c1-26(2,3)21-10-14-23(15-11-21)30-19-24(18-27-16-6-5-7-17-27)31-25(28)20-8-12-22(29-4)13-9-20/h8-15,24H,5-7,16-19H2,1-4H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -6.30894  SlogP: 3.6659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832093  Sterimol/B1: 3.20559  Sterimol/B2: 4.61086  Sterimol/B3: 4.79168
  Sterimol/B4: 10.0554  Sterimol/L: 18.2583 
 
 Surface and Volume Properties
  Accessible surface: 774.071  Positive charged surface: 567.431  Negative charged surface: 206.641  Volume: 451.5
  Hydrophobic surface: 674.979  Hydrophilic surface: 99.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03887043
PUBCHEM-ZINC06883051