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APOLLO-ZINC00110576

 MMsINC code: MMs00042847
Type: Neutral
Formula: C9H8Cl2O2
SMILES:   Clc1cc(Cl)ccc1CCC(O)=O
InChI:   InChI=1/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.067 g/mol  logS: -2.76625  SlogP: 3.01057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734992  Sterimol/B1: 2.54438  Sterimol/B2: 2.6602  Sterimol/B3: 3.17723
  Sterimol/B4: 5.78415  Sterimol/L: 13.3446 
 
 Surface and Volume Properties
  Accessible surface: 387.433  Positive charged surface: 157.335  Negative charged surface: 230.097  Volume: 181.25
  Hydrophobic surface: 289.859  Hydrophilic surface: 97.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00042848
APOLLO-ZINC00110576