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PUBCHEM-ZINC03690826

 MMsINC code: MMs03043880
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1cc(C2NCCc3c2cc2OCCOc2c3)c(OC)cc1OC
InChI:   InChI=1/C19H20ClNO4/c1-22-15-10-16(23-2)14(20)8-13(15)19-12-9-18-17(24-5-6-25-18)7-11(12)3-4-21-19/h7-10,19,21H,3-6H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.1618  SlogP: 3.45897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1683  Sterimol/B1: 2.37738  Sterimol/B2: 4.46372  Sterimol/B3: 7.43418
  Sterimol/B4: 7.73816  Sterimol/L: 14.0789 
 
 Surface and Volume Properties
  Accessible surface: 588.702  Positive charged surface: 441.11  Negative charged surface: 147.592  Volume: 327.125
  Hydrophobic surface: 545.5  Hydrophilic surface: 43.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03043881
PUBCHEM-ZINC03690826