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APOLLO-ZINC02565487

 MMsINC code: MMs00054142
Type: Ionized
Formula: C12H14Cl2NO2-
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.155 g/mol  logS: -3.13417  SlogP: 1.26297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908862  Sterimol/B1: 3.08606  Sterimol/B2: 3.26883  Sterimol/B3: 4.34836
  Sterimol/B4: 6.89215  Sterimol/L: 12.5348 
 
 Surface and Volume Properties
  Accessible surface: 490.735  Positive charged surface: 223.009  Negative charged surface: 267.725  Volume: 247.875
  Hydrophobic surface: 253.834  Hydrophilic surface: 236.901
 
 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:


MMs00054141
APOLLO-ZINC02565487