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NCID-ZINC05432850

 MMsINC code: MMs02461586
Type: Neutral
Formula: C6H7BrO4
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)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.022 g/mol  logS: -1.32061  SlogP: 0.5417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.363214  Sterimol/B1: 2.85163  Sterimol/B2: 3.29603  Sterimol/B3: 3.58695
  Sterimol/B4: 4.97313  Sterimol/L: 8.74974 
 
 Surface and Volume Properties
  Accessible surface: 333.134  Positive charged surface: 153.481  Negative charged surface: 179.653  Volume: 151.125
  Hydrophobic surface: 116.825  Hydrophilic surface: 216.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02461587
NCID-ZINC05432850