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NCID-ZINC01562692

 MMsINC code: MMs02224614
Type: Neutral
Formula: C20H22ClNO3
SMILES:   ClCCN1C2C=3C4(C(Oc5c4c(C2)ccc5OC)C(OC)=CC=3)CC1
InChI:   InChI=1/C20H22ClNO3/c1-23-15-5-3-12-11-14-13-4-6-16(24-2)19-20(13,17(12)18(15)25-19)7-9-22(14)10-8-21/h3-6,14,19H,7-11H2,1-2H3/t14-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.853 g/mol  logS: -3.87276  SlogP: 3.03347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1646  Sterimol/B1: 2.33109  Sterimol/B2: 3.68389  Sterimol/B3: 4.19991
  Sterimol/B4: 9.9251  Sterimol/L: 15.6425 
 
 Surface and Volume Properties
  Accessible surface: 576.878  Positive charged surface: 401.229  Negative charged surface: 175.649  Volume: 329.25
  Hydrophobic surface: 469.569  Hydrophilic surface: 107.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02224615
NCID-ZINC01562692