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PUBCHEM-ZINC06468501

 MMsINC code: MMs03750132
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)=34.8522 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: 0.136231  Sterimol/B1: 2.45854  Sterimol/B2: 2.96255  Sterimol/B3: 3.4794
  Sterimol/B4: 7.06258  Sterimol/L: 11.5622 
 
 Surface and Volume Properties
  Accessible surface: 399.931  Positive charged surface: 272.088  Negative charged surface: 127.844  Volume: 188.25
  Hydrophobic surface: 238.534  Hydrophilic surface: 161.397
 
 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.