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APOLLO-ZINC02578003

 MMsINC code: MMs00055379
Type: Neutral
Formula: C8H10ClNO2
SMILES:   ClCc1nccc(OC)c1OC
InChI:   InChI=1/C8H10ClNO2/c1-11-7-3-4-10-6(5-9)8(7)12-2/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.626 g/mol  logS: -1.11926  SlogP: 2.104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0837733  Sterimol/B1: 2.7915  Sterimol/B2: 3.64508  Sterimol/B3: 3.96744
  Sterimol/B4: 5.48054  Sterimol/L: 10.582 
 
 Surface and Volume Properties
  Accessible surface: 372.981  Positive charged surface: 266.305  Negative charged surface: 106.676  Volume: 171.625
  Hydrophobic surface: 271.989  Hydrophilic surface: 100.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.