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PUBCHEM-ZINC05761189

 MMsINC code: MMs03374430
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-/m1/s1

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Potential Energy
Epot(MMFF94)=92.085 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: 0.294975  Sterimol/B1: 2.60609  Sterimol/B2: 3.03214  Sterimol/B3: 4.70424
  Sterimol/B4: 5.67585  Sterimol/L: 10.3888 
 
 Surface and Volume Properties
  Accessible surface: 384.584  Positive charged surface: 226.109  Negative charged surface: 158.475  Volume: 196.75
  Hydrophobic surface: 161.587  Hydrophilic surface: 222.997
 
 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


MMs03374431
PUBCHEM-ZINC05761189