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NCID-ZINC00402155

 MMsINC code: MMs02216543
Type: Neutral
Formula: C5H12O2
SMILES:   OC(C(O)C)(C)C
InChI:   InChI=1/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.16709  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377225  Sterimol/B1: 2.875  Sterimol/B2: 2.92415  Sterimol/B3: 3.64638
  Sterimol/B4: 3.6664  Sterimol/L: 8.49304 
 
 Surface and Volume Properties
  Accessible surface: 277.923  Positive charged surface: 200.2  Negative charged surface: 77.7236  Volume: 113.875
  Hydrophobic surface: 147.995  Hydrophilic surface: 129.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.