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PUBCHEM-ZINC01998646

 MMsINC code: MMs02841042
Type: Ionized
Formula: C13H22NO+
SMILES:   OC(C([NH2+]CCCC)C)c1ccccc1
InChI:   InChI=1/C13H21NO/c1-3-4-10-14-11(2)13(15)12-8-6-5-7-9-12/h5-9,11,13-15H,3-4,10H2,1-2H3/p+1/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.26986  SlogP: 1.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679691  Sterimol/B1: 3.55469  Sterimol/B2: 3.59363  Sterimol/B3: 3.60844
  Sterimol/B4: 3.79673  Sterimol/L: 16.4147 
 
 Surface and Volume Properties
  Accessible surface: 481.913  Positive charged surface: 345.974  Negative charged surface: 135.939  Volume: 239.125
  Hydrophobic surface: 390.012  Hydrophilic surface: 91.901
 
 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:


MMs02841041
PUBCHEM-ZINC01998646