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IBS-ZINC06760760

 MMsINC code: MMs01971386
Type: Neutral
Formula: C23H24ClNO4
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OCCN3CC(OC(C3)C)C)c2)C1=O
InChI:   InChI=1/C23H24ClNO4/c1-15-12-25(13-16(2)29-15)9-10-27-19-7-8-20-22(11-19)28-14-21(23(20)26)17-3-5-18(24)6-4-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.901 g/mol  logS: -5.88774  SlogP: 4.4442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443058  Sterimol/B1: 2.44733  Sterimol/B2: 2.71965  Sterimol/B3: 5.25822
  Sterimol/B4: 6.17407  Sterimol/L: 22.2159 
 
 Surface and Volume Properties
  Accessible surface: 691.927  Positive charged surface: 412.822  Negative charged surface: 279.105  Volume: 390.375
  Hydrophobic surface: 603.951  Hydrophilic surface: 87.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01971387
IBS-ZINC06760760