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IFLAB-ZINC04340375

 MMsINC code: MMs02044306
Type: Neutral
Formula: C23H24ClNO3
SMILES:   Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2CN2CC(CCC2)C)C=1C)=O
InChI:   InChI=1/C23H24ClNO3/c1-14-4-3-11-25(12-14)13-19-20(26)10-9-18-15(2)21(23(27)28-22(18)19)16-5-7-17(24)8-6-16/h5-10,14,26H,3-4,11-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.902 g/mol  logS: -6.0786  SlogP: 5.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076845  Sterimol/B1: 3.24893  Sterimol/B2: 4.23016  Sterimol/B3: 4.2424
  Sterimol/B4: 7.08169  Sterimol/L: 18.2446 
 
 Surface and Volume Properties
  Accessible surface: 639.023  Positive charged surface: 379.198  Negative charged surface: 259.826  Volume: 377.75
  Hydrophobic surface: 538.859  Hydrophilic surface: 100.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02044307
IFLAB-ZINC04340375