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NCID-ZINC01601248

 MMsINC code: MMs02254214
Type: Neutral
Formula: C12H17NO
SMILES:   OC1(CCCC1)C(N)c1ccccc1
InChI:   InChI=1/C12H17NO/c13-11(10-6-2-1-3-7-10)12(14)8-4-5-9-12/h1-3,6-7,11,14H,4-5,8-9,13H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.80318  SlogP: 2.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174428  Sterimol/B1: 2.99731  Sterimol/B2: 3.16616  Sterimol/B3: 3.77529
  Sterimol/B4: 4.87266  Sterimol/L: 11.9596 
 
 Surface and Volume Properties
  Accessible surface: 401.475  Positive charged surface: 277.283  Negative charged surface: 124.192  Volume: 207.125
  Hydrophobic surface: 330.278  Hydrophilic surface: 71.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02254215
NCID-ZINC01601248