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IBS-ZINC06760759

 MMsINC code: MMs01971384
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.266 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: 0.0624544  Sterimol/B1: 2.04185  Sterimol/B2: 3.93539  Sterimol/B3: 4.50174
  Sterimol/B4: 6.77438  Sterimol/L: 22.1632 
 
 Surface and Volume Properties
  Accessible surface: 711.466  Positive charged surface: 426.354  Negative charged surface: 285.112  Volume: 388.875
  Hydrophobic surface: 623.889  Hydrophilic surface: 87.577
 
 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


MMs01971385
IBS-ZINC06760759