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MMsINC code: MMs03070420

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H20ClNO3/c1-2-3-9-25-15-7-8-18-16(11-15)17(12-19(23)24)20(22-18)13-5-4-6-14(21)10-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5643 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.9297	SlogP: 5.29427	Reactive groups: 0

Topological Properties
Globularity: 0.0340287	Sterimol/B1: 3.79639	Sterimol/B2: 4.2685	Sterimol/B3: 5.06285
Sterimol/B4: 5.20371	Sterimol/L: 19.8824

Surface and Volume Properties
Accessible surface: 636.839	Positive charged surface: 361.57	Negative charged surface: 271.447	Volume: 338.5
Hydrophobic surface: 497.86	Hydrophilic surface: 138.979

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070421
PUBCHEM-ZINC03752752