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PUBCHEM-ZINC05574764

 MMsINC code: MMs03311266
Type: Ionized
Formula: C11H17Cl3NO5-
SMILES:   ClC(Cl)(Cl)C([O-])CN(CC(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C11H17Cl3NO5/c1-3-19-9(17)6-15(7-10(18)20-4-2)5-8(16)11(12,13)14/h8H,3-7H2,1-2H3/q-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.618 g/mol  logS: -3.23593  SlogP: 2.0038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06863  Sterimol/B1: 2.53553  Sterimol/B2: 4.06993  Sterimol/B3: 4.25301
  Sterimol/B4: 6.13221  Sterimol/L: 16.3659 
 
 Surface and Volume Properties
  Accessible surface: 555.718  Positive charged surface: 287.241  Negative charged surface: 268.477  Volume: 291.75
  Hydrophobic surface: 276.424  Hydrophilic surface: 279.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs03311265
PUBCHEM-ZINC05574764