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NCID-ZINC01562691

 MMsINC code: MMs02224612
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)=157.86 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: 0.190027  Sterimol/B1: 3.19602  Sterimol/B2: 4.44544  Sterimol/B3: 4.69039
  Sterimol/B4: 9.35287  Sterimol/L: 14.7529 
 
 Surface and Volume Properties
  Accessible surface: 576.809  Positive charged surface: 396.992  Negative charged surface: 179.816  Volume: 328.75
  Hydrophobic surface: 463.677  Hydrophilic surface: 113.132
 
 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


MMs02224613
NCID-ZINC01562691