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PUBCHEM-ZINC00383748

 MMsINC code: MMs02668528
Type: Neutral
Formula: C12H17NO2
SMILES:   OCC(NC(=O)c1cc(ccc1)C)CC
InChI:   InChI=1/C12H17NO2/c1-3-11(8-14)13-12(15)10-6-4-5-9(2)7-10/h4-7,11,14H,3,8H2,1-2H3,(H,13,15)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.33137  SlogP: 1.49572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659014  Sterimol/B1: 2.107  Sterimol/B2: 2.33749  Sterimol/B3: 3.96611
  Sterimol/B4: 6.57964  Sterimol/L: 13.0375 
 
 Surface and Volume Properties
  Accessible surface: 441.637  Positive charged surface: 301.25  Negative charged surface: 140.387  Volume: 215.75
  Hydrophobic surface: 352.761  Hydrophilic surface: 88.876
 
 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.