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PUBCHEM-ZINC01842454

 MMsINC code: MMs02822239
Type: Ionized
Formula: C11H11Cl3NO2-
SMILES:   Clc1ccc(cc1N(CCCl)CCCl)C(=O)[O-]
InChI:   InChI=1/C11H12Cl3NO2/c12-3-5-15(6-4-13)10-7-8(11(16)17)1-2-9(10)14/h1-2,7H,3-6H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.573 g/mol  logS: -3.80699  SlogP: 1.9875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204278  Sterimol/B1: 3.40378  Sterimol/B2: 3.41707  Sterimol/B3: 4.15499
  Sterimol/B4: 6.1795  Sterimol/L: 13.0319 
 
 Surface and Volume Properties
  Accessible surface: 473.687  Positive charged surface: 171.298  Negative charged surface: 302.389  Volume: 245.375
  Hydrophobic surface: 232.81  Hydrophilic surface: 240.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02822238
PUBCHEM-ZINC01842454