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PUBCHEM-ZINC05360064

 MMsINC code: MMs03248286
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)CC(C)C)C
InChI:   InChI=1/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.32573  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116914  Sterimol/B1: 2.06264  Sterimol/B2: 3.25066  Sterimol/B3: 4.02509
  Sterimol/B4: 4.6409  Sterimol/L: 12.7723 
 
 Surface and Volume Properties
  Accessible surface: 391.966  Positive charged surface: 266.792  Negative charged surface: 125.174  Volume: 173
  Hydrophobic surface: 206.343  Hydrophilic surface: 185.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03248287
PUBCHEM-ZINC05360064