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PUBCHEM-ZINC03677071

 MMsINC code: MMs03039186
Type: Ionized
Formula: C10H10Cl2NO2-
SMILES:   Clc1cc(ccc1Cl)C(N)(CC)C(=O)[O-]
InChI:   InChI=1/C10H11Cl2NO2/c1-2-10(13,9(14)15)6-3-4-7(11)8(12)5-6/h3-5H,2,13H2,1H3,(H,14,15)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.101 g/mol  logS: -3.30365  SlogP: 1.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993394  Sterimol/B1: 3.34492  Sterimol/B2: 4.09133  Sterimol/B3: 4.27915
  Sterimol/B4: 5.0652  Sterimol/L: 12.4544 
 
 Surface and Volume Properties
  Accessible surface: 416.048  Positive charged surface: 156.203  Negative charged surface: 259.845  Volume: 210.25
  Hydrophobic surface: 292.451  Hydrophilic surface: 123.597
 
 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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MMs03039185
PUBCHEM-ZINC03677071