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PUBCHEM-ZINC01017172

 MMsINC code: MMs02757787
Type: Neutral
Formula: C14H21NO2
SMILES:   OC(C)c1cc(NC(=O)C(CC)CC)ccc1
InChI:   InChI=1/C14H21NO2/c1-4-11(5-2)14(17)15-13-8-6-7-12(9-13)10(3)16/h6-11,16H,4-5H2,1-3H3,(H,15,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.12654  SlogP: 3.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102143  Sterimol/B1: 2.37814  Sterimol/B2: 3.70767  Sterimol/B3: 4.25168
  Sterimol/B4: 6.26755  Sterimol/L: 14.4677 
 
 Surface and Volume Properties
  Accessible surface: 499.723  Positive charged surface: 341.657  Negative charged surface: 158.066  Volume: 250
  Hydrophobic surface: 364.176  Hydrophilic surface: 135.547
 
 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: no related molecules available.