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MMsINC code: MMs01339105

Type: Ionized
Formula: C₂₀H₂₁ClNO₄+

SMILES:

Clc1cc(ccc1)C[NH2+]CC(O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C20H20ClNO4/c1-13-7-20(24)26-19-9-17(5-6-18(13)19)25-12-16(23)11-22-10-14-3-2-4-15(21)8-14/h2-9,16,22-23H,10-12H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2633 kcal/mol

Physical Properties
Molecular Weight: 374.844 g/mol	logS: -5.19398	SlogP: 2.432	Reactive groups: 0

Topological Properties
Globularity: 0.0302979	Sterimol/B1: 2.28445	Sterimol/B2: 3.26953	Sterimol/B3: 4.68952
Sterimol/B4: 6.43047	Sterimol/L: 21.0617

Surface and Volume Properties
Accessible surface: 666.012	Positive charged surface: 381.651	Negative charged surface: 284.36	Volume: 350.5
Hydrophobic surface: 534.7	Hydrophilic surface: 131.312

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

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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Parent related molecule:

MMs01339104
ENAMINE-ZINC03265016