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PUBCHEM-ZINC03677378

 MMsINC code: MMs03039387
Type: Neutral
Formula: C15H21NO2
SMILES:   OC(=O)C(N)(C1CC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H21NO2/c1-14(2,3)10-4-6-11(7-5-10)15(16,13(17)18)12-8-9-12/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.69393  SlogP: 2.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148398  Sterimol/B1: 2.73155  Sterimol/B2: 3.299  Sterimol/B3: 4.1544
  Sterimol/B4: 4.96748  Sterimol/L: 13.0991 
 
 Surface and Volume Properties
  Accessible surface: 477.004  Positive charged surface: 304.203  Negative charged surface: 172.801  Volume: 259.375
  Hydrophobic surface: 281.167  Hydrophilic surface: 195.837
 
 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


MMs03039388
PUBCHEM-ZINC03677378