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MMsINC code: MMs00141993

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN2CCCCC2)C1=O

InChI:

InChI=1/C21H20ClNO3/c22-15-6-4-14(5-7-15)18-13-26-21-16(20(18)25)8-9-19(24)17(21)12-23-10-2-1-3-11-23/h4-9,13,24H,1-3,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5362 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.25722	SlogP: 4.9141	Reactive groups: 1

Topological Properties
Globularity: 0.0864974	Sterimol/B1: 2.64016	Sterimol/B2: 4.7676	Sterimol/B3: 4.8422
Sterimol/B4: 6.04398	Sterimol/L: 17.7651

Surface and Volume Properties
Accessible surface: 613.392	Positive charged surface: 355.327	Negative charged surface: 258.064	Volume: 342.25
Hydrophobic surface: 546.545	Hydrophilic surface: 66.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00141994
ASINEX-ZINC00623501