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PUBCHEM-ZINC03677149

 MMsINC code: MMs03039255
Type: Neutral
Formula: C14H21NO2
SMILES:   OC(=O)C(N)(C)c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C14H21NO2/c1-9-6-7-10(13(2,3)4)8-11(9)14(5,15)12(16)17/h6-8H,15H2,1-5H3,(H,16,17)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.86635  SlogP: 2.86252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139065  Sterimol/B1: 2.83499  Sterimol/B2: 3.43659  Sterimol/B3: 3.80773
  Sterimol/B4: 6.45948  Sterimol/L: 12.6484 
 
 Surface and Volume Properties
  Accessible surface: 448.687  Positive charged surface: 287.732  Negative charged surface: 160.955  Volume: 245.625
  Hydrophobic surface: 269.929  Hydrophilic surface: 178.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03039256
PUBCHEM-ZINC03677149