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PUBCHEM-ZINC05651369

 MMsINC code: MMs03337605
Type: Ionized
Formula: C25H34NO3+
SMILES:   O1CC[NH+](CC1)C(CC(C(OC(=O)C)CC)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H33NO3/c1-4-24(29-21(3)27)25(22-11-7-5-8-12-22,23-13-9-6-10-14-23)19-20(2)26-15-17-28-18-16-26/h5-14,20,24H,4,15-19H2,1-3H3/p+1/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.551 g/mol  logS: -4.5754  SlogP: 3.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382113  Sterimol/B1: 4.13121  Sterimol/B2: 5.32028  Sterimol/B3: 6.5471
  Sterimol/B4: 8.03476  Sterimol/L: 13.7103 
 
 Surface and Volume Properties
  Accessible surface: 637.184  Positive charged surface: 443.533  Negative charged surface: 193.651  Volume: 424
  Hydrophobic surface: 553.683  Hydrophilic surface: 83.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03337604
PUBCHEM-ZINC05651369