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PUBCHEM-ZINC03603676

 MMsINC code: MMs03019770
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CCCCC)c1ccc(cc1)CC[NH3+]
InChI:   InChI=1/C13H21NO/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8H,2-4,9-11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.69668  SlogP: 2.03997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248106  Sterimol/B1: 2.65397  Sterimol/B2: 2.70746  Sterimol/B3: 2.95502
  Sterimol/B4: 4.93246  Sterimol/L: 18.0112 
 
 Surface and Volume Properties
  Accessible surface: 508.24  Positive charged surface: 398.426  Negative charged surface: 109.814  Volume: 239.125
  Hydrophobic surface: 399.428  Hydrophilic surface: 108.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03019769
PUBCHEM-ZINC03603676