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NCID-ZINC01575457

 MMsINC code: MMs02234279
Type: Neutral
Formula: C6H10BrNO4
SMILES:   BrC(C(=O)NC(C(O)=O)CO)C
InChI:   InChI=1/C6H10BrNO4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2H2,1H3,(H,8,10)(H,11,12)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=29.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.053 g/mol  logS: -0.97715  SlogP: -0.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109915  Sterimol/B1: 2.80903  Sterimol/B2: 3.28617  Sterimol/B3: 3.36321
  Sterimol/B4: 4.97137  Sterimol/L: 11.4953 
 
 Surface and Volume Properties
  Accessible surface: 390.492  Positive charged surface: 206.28  Negative charged surface: 184.212  Volume: 172.25
  Hydrophobic surface: 118.341  Hydrophilic surface: 272.151
 
 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


MMs02234280
NCID-ZINC01575457