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APOLLO-ZINC00163870

 MMsINC code: MMs00047370
Type: Neutral
Formula: C6H10BrNO3
SMILES:   BrC(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.054 g/mol  logS: -1.5069  SlogP: 0.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870221  Sterimol/B1: 2.14057  Sterimol/B2: 2.5718  Sterimol/B3: 3.44605
  Sterimol/B4: 5.7927  Sterimol/L: 11.5826 
 
 Surface and Volume Properties
  Accessible surface: 376.496  Positive charged surface: 186.148  Negative charged surface: 190.348  Volume: 166
  Hydrophobic surface: 127.076  Hydrophilic surface: 249.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00047371
APOLLO-ZINC00163870