MMsINC Database Search


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MMsINC code: MMs00539040

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccccc1C(=O)NC(CC(OCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C20H22ClNO4/c1-3-25-15-11-9-14(10-12-15)18(13-19(23)26-4-2)22-20(24)16-7-5-6-8-17(16)21/h5-12,18H,3-4,13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9734 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.02809	SlogP: 4.2585	Reactive groups: 1

Topological Properties
Globularity: 0.0833841	Sterimol/B1: 2.21835	Sterimol/B2: 3.39547	Sterimol/B3: 4.1236
Sterimol/B4: 12.0544	Sterimol/L: 16.8216

Surface and Volume Properties
Accessible surface: 669.527	Positive charged surface: 400.98	Negative charged surface: 268.547	Volume: 356
Hydrophobic surface: 567.656	Hydrophilic surface: 101.871

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.