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CHEMBLOCK-ZINC03117841

 MMsINC code: MMs00536914
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)Nc1ccc(cc1C)C)C
InChI:   InChI=1/C16H24N2O3/c1-10-7-8-13(11(2)9-10)18-14(19)12(3)17-15(20)21-16(4,5)6/h7-9,12H,1-6H3,(H,17,20)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.77959  SlogP: 3.15514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331686  Sterimol/B1: 2.71331  Sterimol/B2: 3.12218  Sterimol/B3: 3.67843
  Sterimol/B4: 6.07746  Sterimol/L: 17.8566 
 
 Surface and Volume Properties
  Accessible surface: 580.479  Positive charged surface: 373.994  Negative charged surface: 206.484  Volume: 300
  Hydrophobic surface: 436.963  Hydrophilic surface: 143.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.