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NCID-ZINC01575458

 MMsINC code: MMs02234282
Type: Ionized
Formula: C6H9BrNO4-
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)/p-1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.045 g/mol  logS: -1.2376  SlogP: -1.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143007  Sterimol/B1: 2.76053  Sterimol/B2: 3.43215  Sterimol/B3: 4.06048
  Sterimol/B4: 4.68532  Sterimol/L: 11.3475 
 
 Surface and Volume Properties
  Accessible surface: 368.598  Positive charged surface: 164.735  Negative charged surface: 203.863  Volume: 170.125
  Hydrophobic surface: 131.185  Hydrophilic surface: 237.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02234281
NCID-ZINC01575458