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PUBCHEM-ZINC05842774

 MMsINC code: MMs03411716
Type: Neutral
Formula: C10H16O4
SMILES:   O1C(C(O)CCC)(C)C(=O)C(O)=C1C
InChI:   InChI=1/C10H16O4/c1-4-5-7(11)10(3)9(13)8(12)6(2)14-10/h7,11-12H,4-5H2,1-3H3/t7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=52.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.51327  SlogP: 1.2949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144428  Sterimol/B1: 3.06801  Sterimol/B2: 3.25068  Sterimol/B3: 3.75638
  Sterimol/B4: 5.10914  Sterimol/L: 12.391 
 
 Surface and Volume Properties
  Accessible surface: 407.691  Positive charged surface: 257.527  Negative charged surface: 150.164  Volume: 194.625
  Hydrophobic surface: 253.826  Hydrophilic surface: 153.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.