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IBS-ZINC02274870

 MMsINC code: MMs01821429
Type: Neutral
Formula: C16H23NO3
SMILES:   OC(=O)CCC(=O)N(Cc1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C16H23NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-8H,9-11H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.64025  SlogP: 3.25332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134344  Sterimol/B1: 2.92038  Sterimol/B2: 3.17954  Sterimol/B3: 4.96786
  Sterimol/B4: 6.83082  Sterimol/L: 14.7496 
 
 Surface and Volume Properties
  Accessible surface: 516.426  Positive charged surface: 325.402  Negative charged surface: 191.024  Volume: 283.375
  Hydrophobic surface: 349.407  Hydrophilic surface: 167.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01821430
IBS-ZINC02274870