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PUBCHEM-ZINC06468470

 MMsINC code: MMs03750095
Type: Neutral
Formula: C9H16O5
SMILES:   O1C(C)C(OC(=O)C)C(O)(CC1O)C
InChI:   InChI=1/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=34.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.62939  SlogP: -0.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303795  Sterimol/B1: 2.43494  Sterimol/B2: 2.54922  Sterimol/B3: 4.73809
  Sterimol/B4: 6.641  Sterimol/L: 9.90051 
 
 Surface and Volume Properties
  Accessible surface: 395.393  Positive charged surface: 268.627  Negative charged surface: 126.765  Volume: 189.875
  Hydrophobic surface: 237.042  Hydrophilic surface: 158.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.