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PUBCHEM-ZINC05908662

 MMsINC code: MMs03440027
Type: Ionized
Formula: C13H22NO+
SMILES:   OCC([NH2+]Cc1ccc(cc1)CC)CC
InChI:   InChI=1/C13H21NO/c1-3-11-5-7-12(8-6-11)9-14-13(4-2)10-15/h5-8,13-15H,3-4,9-10H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.41657  SlogP: 1.34967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606839  Sterimol/B1: 3.09261  Sterimol/B2: 3.40141  Sterimol/B3: 4.14094
  Sterimol/B4: 4.42187  Sterimol/L: 14.7949 
 
 Surface and Volume Properties
  Accessible surface: 481.137  Positive charged surface: 356.738  Negative charged surface: 124.399  Volume: 238.625
  Hydrophobic surface: 383.964  Hydrophilic surface: 97.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03440026
PUBCHEM-ZINC05908662