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NCID-ZINC05759983

 MMsINC code: MMs02495798
Type: Neutral
Formula: C9H12O5
SMILES:   O1C(C(C(OC)=O)C)C(=O)C=CC1O
InChI:   InChI=1/C9H12O5/c1-5(9(12)13-2)8-6(10)3-4-7(11)14-8/h3-5,7-8,11H,1-2H3/t5-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=20.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.19 g/mol  logS: -0.88924  SlogP: -0.362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215165  Sterimol/B1: 2.29341  Sterimol/B2: 3.8625  Sterimol/B3: 4.00311
  Sterimol/B4: 5.94121  Sterimol/L: 11.5018 
 
 Surface and Volume Properties
  Accessible surface: 392.676  Positive charged surface: 270.693  Negative charged surface: 121.983  Volume: 179.875
  Hydrophobic surface: 246.532  Hydrophilic surface: 146.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.