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PUBCHEM-ZINC05818751

 MMsINC code: MMs03397911
Type: Neutral
Formula: C14H21NO2
SMILES:   Oc1c(cc(cc1CN)C(C)(C)C)C(=O)CC
InChI:   InChI=1/C14H21NO2/c1-5-12(16)11-7-10(14(2,3)4)6-9(8-15)13(11)17/h6-7,17H,5,8,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.22147  SlogP: 3.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118699  Sterimol/B1: 3.45637  Sterimol/B2: 3.77866  Sterimol/B3: 4.50759
  Sterimol/B4: 6.99463  Sterimol/L: 11.6771 
 
 Surface and Volume Properties
  Accessible surface: 475.331  Positive charged surface: 347.63  Negative charged surface: 127.701  Volume: 250
  Hydrophobic surface: 275.425  Hydrophilic surface: 199.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03397912
PUBCHEM-ZINC05818751