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NCID-ZINC01672180

 MMsINC code: MMs02308266
Type: Neutral
Formula: C9H15Cl2NO3
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)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.129 g/mol  logS: -3.2321  SlogP: 2.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169607  Sterimol/B1: 1.986  Sterimol/B2: 2.86766  Sterimol/B3: 5.06402
  Sterimol/B4: 6.75025  Sterimol/L: 11.8204 
 
 Surface and Volume Properties
  Accessible surface: 447.3  Positive charged surface: 225.418  Negative charged surface: 221.883  Volume: 220.875
  Hydrophobic surface: 178.072  Hydrophilic surface: 269.228
 
 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


MMs02308267
NCID-ZINC01672180