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NCID-ZINC03870235

 MMsINC code: MMs02381320
Type: Neutral
Formula: C7H10O5
SMILES:   OC1C(O)CC(=CC1O)C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=29.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.47507  SlogP: -1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149957  Sterimol/B1: 2.63859  Sterimol/B2: 2.77661  Sterimol/B3: 3.64163
  Sterimol/B4: 5.31643  Sterimol/L: 10.6017 
 
 Surface and Volume Properties
  Accessible surface: 337.813  Positive charged surface: 226.66  Negative charged surface: 111.153  Volume: 146.375
  Hydrophobic surface: 97.7243  Hydrophilic surface: 240.0887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02381321
NCID-ZINC03870235