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PUBCHEM-ZINC05600511

 MMsINC code: MMs03320387
Type: Ionized
Formula: C6H6BrO4-
SMILES:   BrCC1(OC(=O)CC1)C(=O)[O-]
InChI:   InChI=1/C6H7BrO4/c7-3-6(5(9)10)2-1-4(8)11-6/h1-3H2,(H,9,10)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=25.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.014 g/mol  logS: -1.58106  SlogP: -0.793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.378229  Sterimol/B1: 2.97989  Sterimol/B2: 3.26823  Sterimol/B3: 4.00258
  Sterimol/B4: 4.04581  Sterimol/L: 9.31194 
 
 Surface and Volume Properties
  Accessible surface: 325.833  Positive charged surface: 125.709  Negative charged surface: 200.124  Volume: 149.5
  Hydrophobic surface: 117.462  Hydrophilic surface: 208.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03320386
PUBCHEM-ZINC05600511