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ENAMINE-ZINC05781176

 MMsINC code: MMs01637850
Type: Neutral
Formula: C14H23NO
SMILES:   OC(CNC(C)(C)C)(C)c1ccc(cc1)C
InChI:   InChI=1/C14H23NO/c1-11-6-8-12(9-7-11)14(5,16)10-15-13(2,3)4/h6-9,15-16H,10H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.7056  SlogP: 2.90212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102596  Sterimol/B1: 2.63171  Sterimol/B2: 3.60068  Sterimol/B3: 3.83798
  Sterimol/B4: 5.28343  Sterimol/L: 14.578 
 
 Surface and Volume Properties
  Accessible surface: 476.366  Positive charged surface: 307.881  Negative charged surface: 168.485  Volume: 250.875
  Hydrophobic surface: 366.783  Hydrophilic surface: 109.583
 
 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


MMs01637851
ENAMINE-ZINC05781176