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NCID-ZINC01718992

 MMsINC code: MMs02344208
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(C)(C)C)C(=O)C(C(O)=O)(C)C
InChI:   InChI=1/C9H16O4/c1-8(2,3)13-7(12)9(4,5)6(10)11/h1-5H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.26164  SlogP: 1.4389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213928  Sterimol/B1: 2.37491  Sterimol/B2: 3.08153  Sterimol/B3: 4.16409
  Sterimol/B4: 4.87433  Sterimol/L: 11.4033 
 
 Surface and Volume Properties
  Accessible surface: 394.475  Positive charged surface: 259.515  Negative charged surface: 134.96  Volume: 185.875
  Hydrophobic surface: 218.781  Hydrophilic surface: 175.694
 
 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


MMs02344209
NCID-ZINC01718992