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IBS-ZINC02023896

 MMsINC code: MMs01780806
Type: Tautomer
Formula: C16H21NO3
SMILES:   OC(=O)\C=C/C(=O)N(Cc1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C16H21NO3/c1-12-5-7-13(8-6-12)11-17(16(2,3)4)14(18)9-10-15(19)20/h5-10H,11H2,1-4H3,(H,19,20)/b10-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.38223  SlogP: 3.02932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146352  Sterimol/B1: 2.77187  Sterimol/B2: 4.50798  Sterimol/B3: 4.67683
  Sterimol/B4: 6.55062  Sterimol/L: 13.3431 
 
 Surface and Volume Properties
  Accessible surface: 503.128  Positive charged surface: 302.793  Negative charged surface: 200.335  Volume: 279
  Hydrophobic surface: 347.414  Hydrophilic surface: 155.714
 
 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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Parent related molecule:


MMs01780805
IBS-ZINC02023896