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CHEMBLOCK-ZINC04343501

 MMsINC code: MMs00548106
Type: Neutral
Formula: C11H8ClNO3
SMILES:   ClCc1onc(c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C11H8ClNO3/c12-5-8-4-9(13-16-8)7-1-2-10-11(3-7)15-6-14-10/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -3.27327  SlogP: 3.0755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018542  Sterimol/B1: 2.64025  Sterimol/B2: 2.89847  Sterimol/B3: 3.59805
  Sterimol/B4: 4.9087  Sterimol/L: 14.6735 
 
 Surface and Volume Properties
  Accessible surface: 421.41  Positive charged surface: 213.125  Negative charged surface: 208.285  Volume: 199
  Hydrophobic surface: 253.802  Hydrophilic surface: 167.608
 
 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.