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CHEMBLOCK-ZINC00089399

 MMsINC code: MMs00495986
Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1cc(C2NCCc3c2cc(OC)c(OC)c3)c(O)cc1
InChI:   InChI=1/C17H18ClNO3/c1-21-15-7-10-5-6-19-17(12(10)9-16(15)22-2)13-8-11(18)3-4-14(13)20/h3-4,7-9,17,19-20H,5-6H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -3.55025  SlogP: 3.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165519  Sterimol/B1: 4.43059  Sterimol/B2: 4.80363  Sterimol/B3: 5.20192
  Sterimol/B4: 6.76397  Sterimol/L: 13.7983 
 
 Surface and Volume Properties
  Accessible surface: 529.463  Positive charged surface: 362.566  Negative charged surface: 166.897  Volume: 294.25
  Hydrophobic surface: 466.352  Hydrophilic surface: 63.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00495987
CHEMBLOCK-ZINC00089399