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PUBCHEM-ZINC02021198

 MMsINC code: MMs02856487
Type: Neutral
Formula: C6H11Cl2NO3
SMILES:   ClCC[N+]([O-])(CC(O)=O)CCCl
InChI:   InChI=1/C6H11Cl2NO3/c7-1-3-9(12,4-2-8)5-6(10)11/h1-5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.064 g/mol  logS: -1.34812  SlogP: 0.8632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185699  Sterimol/B1: 2.62223  Sterimol/B2: 3.73045  Sterimol/B3: 4.09191
  Sterimol/B4: 6.52467  Sterimol/L: 10.812 
 
 Surface and Volume Properties
  Accessible surface: 380.737  Positive charged surface: 175.837  Negative charged surface: 204.9  Volume: 174.5
  Hydrophobic surface: 130.008  Hydrophilic surface: 250.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02856488
PUBCHEM-ZINC02021198