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IBS-ZINC04025808

 MMsINC code: MMs01874788
Type: Ionized
Formula: C7H9O5-
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)/p-1/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.144 g/mol  logS: 0.21462  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261546  Sterimol/B1: 2.4123  Sterimol/B2: 2.89855  Sterimol/B3: 3.66104
  Sterimol/B4: 5.32597  Sterimol/L: 9.43289 
 
 Surface and Volume Properties
  Accessible surface: 323.973  Positive charged surface: 184.053  Negative charged surface: 139.921  Volume: 143.625
  Hydrophobic surface: 99.6565  Hydrophilic surface: 224.3165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01874787
IBS-ZINC04025808