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PUBCHEM-ZINC05167040

 MMsINC code: MMs03219333
Type: Tautomer
Formula: C10H17NO3
SMILES:   OC1\C(=C(\O)/C)\C(=O)NC1C(C)(C)C
InChI:   InChI=1/C10H17NO3/c1-5(12)6-7(13)8(10(2,3)4)11-9(6)14/h7-8,12-13H,1-4H3,(H,11,14)/b6-5+/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.83878  SlogP: 0.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161701  Sterimol/B1: 3.43223  Sterimol/B2: 3.43554  Sterimol/B3: 3.63082
  Sterimol/B4: 4.33784  Sterimol/L: 11.6484 
 
 Surface and Volume Properties
  Accessible surface: 387.297  Positive charged surface: 241.131  Negative charged surface: 146.167  Volume: 196.875
  Hydrophobic surface: 214.78  Hydrophilic surface: 172.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03219332
PUBCHEM-ZINC05167040