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ASINEX-ZINC01808381

MMsINC code: MMs00258201

Type: Neutral
Formula: C₂₃H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN2CCCCC2CC)C1=O

InChI:

InChI=1/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9916 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.902 g/mol	logS: -5.7862	SlogP: 5.6927	Reactive groups: 1

Topological Properties
Globularity: 0.0952619	Sterimol/B1: 2.47454	Sterimol/B2: 4.23807	Sterimol/B3: 5.57831
Sterimol/B4: 6.6829	Sterimol/L: 18.7942

Surface and Volume Properties
Accessible surface: 654.8	Positive charged surface: 384.738	Negative charged surface: 270.062	Volume: 376.5
Hydrophobic surface: 556.414	Hydrophilic surface: 98.386

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

MMs00258202
ASINEX-ZINC01808381