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NCID-ZINC01672179

 MMsINC code: MMs02308265
Type: Ionized
Formula: C9H14Cl2NO3-
SMILES:   ClC(Cl)(C(=O)NC(CC(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H15Cl2NO3/c1-5(2)4-6(7(13)14)12-8(15)9(3,10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.121 g/mol  logS: -3.49255  SlogP: 0.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187613  Sterimol/B1: 2.57339  Sterimol/B2: 3.0412  Sterimol/B3: 4.60543
  Sterimol/B4: 6.75273  Sterimol/L: 11.4551 
 
 Surface and Volume Properties
  Accessible surface: 439.869  Positive charged surface: 204.23  Negative charged surface: 235.639  Volume: 222
  Hydrophobic surface: 181.496  Hydrophilic surface: 258.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02308264
NCID-ZINC01672179