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CHEMBRIDGE-ZINC00643955

 MMsINC code: MMs00637618
Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1n[nH]cc1Oc1ccccc1
InChI:   InChI=1/C22H17ClN2O3/c23-16-8-6-15(7-9-16)14-27-18-10-11-19(20(26)12-18)22-21(13-24-25-22)28-17-4-2-1-3-5-17/h1-13,26H,14H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -6.18943  SlogP: 6.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451795  Sterimol/B1: 2.097  Sterimol/B2: 3.57006  Sterimol/B3: 3.70346
  Sterimol/B4: 8.36293  Sterimol/L: 20.6007 
 
 Surface and Volume Properties
  Accessible surface: 665.817  Positive charged surface: 354.046  Negative charged surface: 311.771  Volume: 359
  Hydrophobic surface: 538.935  Hydrophilic surface: 126.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.