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PUBCHEM-ZINC06358759

 MMsINC code: MMs03685189
Type: Neutral
Formula: C7H11Cl2NO3
SMILES:   ClC(Cl)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C7H11Cl2NO3/c1-3(2)4(7(12)13)10-6(11)5(8)9/h3-5H,1-2H3,(H,10,11)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.075 g/mol  logS: -1.90099  SlogP: 1.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114406  Sterimol/B1: 2.17008  Sterimol/B2: 3.01348  Sterimol/B3: 3.09352
  Sterimol/B4: 6.56362  Sterimol/L: 11.757 
 
 Surface and Volume Properties
  Accessible surface: 395.935  Positive charged surface: 178.132  Negative charged surface: 217.802  Volume: 186.5
  Hydrophobic surface: 121.21  Hydrophilic surface: 274.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03685190
PUBCHEM-ZINC06358759