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PUBCHEM-ZINC05019068

 MMsINC code: MMs03189964
Type: Ionized
Formula: C13H20NO+
SMILES:   OC(C([NH+]1CCCC1)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/p+1/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.90899  SlogP: 0.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234778  Sterimol/B1: 2.46556  Sterimol/B2: 3.45176  Sterimol/B3: 4.00675
  Sterimol/B4: 6.4706  Sterimol/L: 11.6884 
 
 Surface and Volume Properties
  Accessible surface: 437.854  Positive charged surface: 315.996  Negative charged surface: 121.858  Volume: 230.25
  Hydrophobic surface: 374.372  Hydrophilic surface: 63.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03189963
PUBCHEM-ZINC05019068