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ACROSORGANICS-ZINC04262116

 MMsINC code: MMs00017244
Type: Neutral
Formula: C7H7BrO4
SMILES:   BrC1=CC=C(C(O)=O)C(O)C1O
InChI:   InChI=1/C7H7BrO4/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=34.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.033 g/mol  logS: -1.51045  SlogP: 0.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137249  Sterimol/B1: 2.43199  Sterimol/B2: 3.12799  Sterimol/B3: 3.22919
  Sterimol/B4: 5.6641  Sterimol/L: 11.2619 
 
 Surface and Volume Properties
  Accessible surface: 355.969  Positive charged surface: 168.543  Negative charged surface: 187.426  Volume: 161.125
  Hydrophobic surface: 187.237  Hydrophilic surface: 168.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00017245
ACROSORGANICS-ZINC04262116