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PUBCHEM-ZINC05759928

 MMsINC code: MMs03373537
Type: Ionized
Formula: C10H16BrN2O4-
SMILES:   BrCC(=O)NC(CC(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C10H17BrN2O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.152 g/mol  logS: -2.84492  SlogP: -1.2217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173241  Sterimol/B1: 2.15883  Sterimol/B2: 3.17685  Sterimol/B3: 3.96761
  Sterimol/B4: 9.11044  Sterimol/L: 13.8287 
 
 Surface and Volume Properties
  Accessible surface: 494.374  Positive charged surface: 248.64  Negative charged surface: 245.733  Volume: 248.25
  Hydrophobic surface: 211.916  Hydrophilic surface: 282.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03373536
PUBCHEM-ZINC05759928