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PUBCHEM-ZINC04098584

 MMsINC code: MMs03091097
Type: Ionized
Formula: C18H26NO2+
SMILES:   OC(CC1[NH+](C)C(CC=C1)CC(=O)c1ccccc1)CC
InChI:   InChI=1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.411 g/mol  logS: -2.51  SlogP: 1.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466563  Sterimol/B1: 2.82347  Sterimol/B2: 3.74559  Sterimol/B3: 4.26046
  Sterimol/B4: 5.18377  Sterimol/L: 18.5955 
 
 Surface and Volume Properties
  Accessible surface: 566.783  Positive charged surface: 390.919  Negative charged surface: 175.863  Volume: 312.5
  Hydrophobic surface: 437.645  Hydrophilic surface: 129.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03091096
PUBCHEM-ZINC04098584