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PUBCHEM-ZINC03690819

 MMsINC code: MMs03043866
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(C2NCCc3c2ccc(OC)c3)c(OC)cc1OC
InChI:   InChI=1/C18H20ClNO3/c1-21-12-4-5-13-11(8-12)6-7-20-18(13)14-9-15(19)17(23-3)10-16(14)22-2/h4-5,8-10,18,20H,6-7H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -3.96258  SlogP: 3.69637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17346  Sterimol/B1: 2.11019  Sterimol/B2: 4.5036  Sterimol/B3: 5.61907
  Sterimol/B4: 9.40469  Sterimol/L: 13.9327 
 
 Surface and Volume Properties
  Accessible surface: 572.74  Positive charged surface: 421.005  Negative charged surface: 151.736  Volume: 312.375
  Hydrophobic surface: 535.462  Hydrophilic surface: 37.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03043867
PUBCHEM-ZINC03690819