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NCID-ZINC01699065

 MMsINC code: MMs02329268
Type: Ionized
Formula: C8H13BrNO3-
SMILES:   BrC(C(=O)NC(CCC)C(=O)[O-])C
InChI:   InChI=1/C8H14BrNO3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.1 g/mol  logS: -2.48434  SlogP: 0.2245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104603  Sterimol/B1: 2.51827  Sterimol/B2: 2.58341  Sterimol/B3: 3.482
  Sterimol/B4: 7.01086  Sterimol/L: 11.3007 
 
 Surface and Volume Properties
  Accessible surface: 420.47  Positive charged surface: 212.764  Negative charged surface: 207.706  Volume: 199.125
  Hydrophobic surface: 193.425  Hydrophilic surface: 227.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02329267
NCID-ZINC01699065