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NCID-ZINC01575461

 MMsINC code: MMs02234288
Type: Ionized
Formula: C9H14ClN2O4-
SMILES:   ClCC(=O)NCC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C9H15ClN2O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.674 g/mol  logS: -1.688  SlogP: -1.7679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067514  Sterimol/B1: 2.25275  Sterimol/B2: 2.6692  Sterimol/B3: 4.1536
  Sterimol/B4: 6.25975  Sterimol/L: 14.1556 
 
 Surface and Volume Properties
  Accessible surface: 463.375  Positive charged surface: 246.268  Negative charged surface: 217.107  Volume: 219.625
  Hydrophobic surface: 193.215  Hydrophilic surface: 270.16
 
 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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MMs02234287
NCID-ZINC01575461