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PUBCHEM-ZINC03705451

 MMsINC code: MMs03051248
Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccc(cc1C([NH3+])C)C(CC)C
InChI:   InChI=1/C13H21NO/c1-5-9(2)11-6-7-13(15-4)12(8-11)10(3)14/h6-10H,5,14H2,1-4H3/p+1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -3.42258  SlogP: 2.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103732  Sterimol/B1: 2.39018  Sterimol/B2: 4.63586  Sterimol/B3: 4.88469
  Sterimol/B4: 5.0976  Sterimol/L: 12.6952 
 
 Surface and Volume Properties
  Accessible surface: 470.368  Positive charged surface: 375.635  Negative charged surface: 94.7329  Volume: 236.875
  Hydrophobic surface: 358.6  Hydrophilic surface: 111.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03051247
PUBCHEM-ZINC03705451