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PUBCHEM-ZINC05601022

 MMsINC code: MMs03320546
Type: Ionized
Formula: C15H24NO+
SMILES:   OC1(CC([NH+](CC1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C15H23NO/c1-11-5-7-14(8-6-11)15(17)9-13(3)16(4)10-12(15)2/h5-8,12-13,17H,9-10H2,1-4H3/p+1/t12-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.58468  SlogP: 1.43712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143717  Sterimol/B1: 3.32891  Sterimol/B2: 3.49686  Sterimol/B3: 4.05552
  Sterimol/B4: 5.20937  Sterimol/L: 13.9946 
 
 Surface and Volume Properties
  Accessible surface: 471.326  Positive charged surface: 356.867  Negative charged surface: 114.459  Volume: 261.75
  Hydrophobic surface: 384.528  Hydrophilic surface: 86.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03320545
PUBCHEM-ZINC05601022