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PUBCHEM-ZINC05761415

 MMsINC code: MMs03374685
Type: Neutral
Formula: C10H16O5
SMILES:   O1C(C(O)=O)(C)C(O)(C)C(C(C)C)C1=O
InChI:   InChI=1/C10H16O5/c1-5(2)6-7(11)15-10(4,8(12)13)9(6,3)14/h5-6,14H,1-4H3,(H,12,13)/t6-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=62.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -1.7094  SlogP: 0.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293951  Sterimol/B1: 3.28688  Sterimol/B2: 3.53999  Sterimol/B3: 3.93001
  Sterimol/B4: 4.59315  Sterimol/L: 11.0703 
 
 Surface and Volume Properties
  Accessible surface: 384.494  Positive charged surface: 235.555  Negative charged surface: 148.938  Volume: 197.25
  Hydrophobic surface: 177.079  Hydrophilic surface: 207.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03374686
PUBCHEM-ZINC05761415