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PUBCHEM-ZINC03705471

 MMsINC code: MMs03051284
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CC)c1ccc(cc1C(C)C)C([NH3+])C
InChI:   InChI=1/C13H21NO/c1-5-15-13-7-6-11(10(4)14)8-12(13)9(2)3/h6-10H,5,14H2,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.92112  SlogP: 2.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126715  Sterimol/B1: 2.44954  Sterimol/B2: 3.50485  Sterimol/B3: 3.7878
  Sterimol/B4: 6.92588  Sterimol/L: 13.0882 
 
 Surface and Volume Properties
  Accessible surface: 479.348  Positive charged surface: 372.818  Negative charged surface: 106.529  Volume: 238.625
  Hydrophobic surface: 337.369  Hydrophilic surface: 141.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03051283
PUBCHEM-ZINC03705471