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MMsINC code: MMs00142000

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN(CC)CC)C1=O

InChI:

InChI=1/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.956 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.15749	SlogP: 4.77	Reactive groups: 1

Topological Properties
Globularity: 0.0418302	Sterimol/B1: 3.10867	Sterimol/B2: 3.38528	Sterimol/B3: 5.31931
Sterimol/B4: 5.76828	Sterimol/L: 17.5302

Surface and Volume Properties
Accessible surface: 593.193	Positive charged surface: 327.872	Negative charged surface: 265.321	Volume: 335.375
Hydrophobic surface: 495.607	Hydrophilic surface: 97.586

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

MMs00142001
ASINEX-ZINC00623514