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PUBCHEM-ZINC03733714

 MMsINC code: MMs03062477
Type: Neutral
Formula: C12H17N
SMILES:   N1CCC(C)C1c1ccccc1C
InChI:   InChI=1/C12H17N/c1-9-5-3-4-6-11(9)12-10(2)7-8-13-12/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.35345  SlogP: 2.76102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128318  Sterimol/B1: 2.0461  Sterimol/B2: 2.734  Sterimol/B3: 3.5254
  Sterimol/B4: 6.50026  Sterimol/L: 10.9283 
 
 Surface and Volume Properties
  Accessible surface: 381.007  Positive charged surface: 254.495  Negative charged surface: 126.512  Volume: 197.5
  Hydrophobic surface: 342.439  Hydrophilic surface: 38.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03062478
PUBCHEM-ZINC03733714