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CHEMBLOCK-ZINC00053046

 MMsINC code: MMs00490101
Type: Neutral
Formula: C17H22N2O3
SMILES:   OC(=O)c1[nH]c(Cc2[nH]c(C)c(C(=O)C)c2C)c(CC)c1C
InChI:   InChI=1/C17H22N2O3/c1-6-12-8(2)16(17(21)22)19-14(12)7-13-9(3)15(11(5)20)10(4)18-13/h18-19H,6-7H2,1-5H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.1247  SlogP: 3.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120511  Sterimol/B1: 2.54666  Sterimol/B2: 3.67159  Sterimol/B3: 4.38472
  Sterimol/B4: 8.13653  Sterimol/L: 14.126 
 
 Surface and Volume Properties
  Accessible surface: 540.753  Positive charged surface: 342.53  Negative charged surface: 198.222  Volume: 302.625
  Hydrophobic surface: 354.559  Hydrophilic surface: 186.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00490102
CHEMBLOCK-ZINC00053046