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PUBCHEM-ZINC05821988

 MMsINC code: MMs03401020
Type: Ionized
Formula: C8H12BrO2-
SMILES:   BrC(\C=C\C(=O)[O-])CCCC
InChI:   InChI=1/C8H13BrO2/c1-2-3-4-7(9)5-6-8(10)11/h5-7H,2-4H2,1H3,(H,10,11)/p-1/b6-5+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=5.90902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.086 g/mol  logS: -3.0056  SlogP: 1.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840323  Sterimol/B1: 2.74696  Sterimol/B2: 2.90932  Sterimol/B3: 3.43171
  Sterimol/B4: 4.93353  Sterimol/L: 13.4593 
 
 Surface and Volume Properties
  Accessible surface: 404.119  Positive charged surface: 204.529  Negative charged surface: 199.59  Volume: 182.5
  Hydrophobic surface: 188.316  Hydrophilic surface: 215.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03401019
PUBCHEM-ZINC05821988