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PUBCHEM-ZINC03756498

 MMsINC code: MMs03071187
Type: Ionized
Formula: C16H18NO2-
SMILES:   O=C([O-])c1c2c(nc(c1)C(C)(C)C)c(ccc2C)C
InChI:   InChI=1/C16H19NO2/c1-9-6-7-10(2)14-13(9)11(15(18)19)8-12(17-14)16(3,4)5/h6-8H,1-5H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -3.75636  SlogP: 2.51264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08795  Sterimol/B1: 3.65573  Sterimol/B2: 3.65848  Sterimol/B3: 3.78083
  Sterimol/B4: 7.22502  Sterimol/L: 12.3823 
 
 Surface and Volume Properties
  Accessible surface: 479.117  Positive charged surface: 272.274  Negative charged surface: 201.836  Volume: 262.625
  Hydrophobic surface: 353.313  Hydrophilic surface: 125.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03071186
PUBCHEM-ZINC03756498