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PUBCHEM-ZINC05751951

 MMsINC code: MMs03371214
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)C(CC[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C17H25NO2/c1-14-7-6-11-18(13-14)12-10-15(2)20-17(19)16-8-4-3-5-9-16/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.12501  SlogP: 1.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129194  Sterimol/B1: 2.55058  Sterimol/B2: 3.25615  Sterimol/B3: 5.75214
  Sterimol/B4: 7.58045  Sterimol/L: 15.1506 
 
 Surface and Volume Properties
  Accessible surface: 568.474  Positive charged surface: 407.465  Negative charged surface: 161.009  Volume: 300.75
  Hydrophobic surface: 481.873  Hydrophilic surface: 86.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03371213
PUBCHEM-ZINC05751951