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PUBCHEM-ZINC05019070

 MMsINC code: MMs03189966
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7114 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: 0.210677  Sterimol/B1: 2.2702  Sterimol/B2: 2.91609  Sterimol/B3: 4.33373
  Sterimol/B4: 6.93361  Sterimol/L: 11.7741 
 
 Surface and Volume Properties
  Accessible surface: 426.305  Positive charged surface: 308.534  Negative charged surface: 117.771  Volume: 227.25
  Hydrophobic surface: 356.091  Hydrophilic surface: 70.214
 
 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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Parent related molecule:


MMs03189965
PUBCHEM-ZINC05019070