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NCID-ZINC01594557

 MMsINC code: MMs02248881
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(=O)C(C(O)C)(C)C)CC
InChI:   InChI=1/C8H16O3/c1-5-11-7(10)8(3,4)6(2)9/h6,9H,5H2,1-4H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.73605  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149645  Sterimol/B1: 3.26818  Sterimol/B2: 3.42916  Sterimol/B3: 3.43511
  Sterimol/B4: 4.01188  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 369.338  Positive charged surface: 255.711  Negative charged surface: 113.627  Volume: 168.5
  Hydrophobic surface: 233.835  Hydrophilic surface: 135.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.