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CHEMBRIDGE-ZINC02931944

 MMsINC code: MMs00742143
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CC[NH2+]CCCC)c1ccccc1C
InChI:   InChI=1/C13H21NO/c1-3-4-9-14-10-11-15-13-8-6-5-7-12(13)2/h5-8,14H,3-4,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.38248  SlogP: 1.73732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528568  Sterimol/B1: 2.55254  Sterimol/B2: 3.29653  Sterimol/B3: 4.06457
  Sterimol/B4: 5.84403  Sterimol/L: 15.8362 
 
 Surface and Volume Properties
  Accessible surface: 492.791  Positive charged surface: 371.381  Negative charged surface: 121.41  Volume: 239
  Hydrophobic surface: 443.869  Hydrophilic surface: 48.922
 
 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:


MMs00742142
CHEMBRIDGE-ZINC02931944