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NCID-ZINC01675040

 MMsINC code: MMs02310414
Type: Neutral
Formula: C5H9BrO3
SMILES:   BrC(C(OC)C)C(O)=O
InChI:   InChI=1/C5H9BrO3/c1-3(9-2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=25.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.028 g/mol  logS: -1.14976  SlogP: 1.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166573  Sterimol/B1: 2.24727  Sterimol/B2: 2.54674  Sterimol/B3: 4.32891
  Sterimol/B4: 5.34935  Sterimol/L: 9.14907 
 
 Surface and Volume Properties
  Accessible surface: 328.542  Positive charged surface: 187.942  Negative charged surface: 140.601  Volume: 143.5
  Hydrophobic surface: 145.966  Hydrophilic surface: 182.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02310415
NCID-ZINC01675040