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MMsINC code: MMs02158926

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1ccccc1C(=O)N(CC=C)c1ccccc1C(=O)NCC(OCC)=O

InChI:

InChI=1/C21H21ClN2O4/c1-3-13-24(21(27)15-9-5-7-11-17(15)22)18-12-8-6-10-16(18)20(26)23-14-19(25)28-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.021 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.36091	SlogP: 3.4657	Reactive groups: 1

Topological Properties
Globularity: 0.191587	Sterimol/B1: 3.75542	Sterimol/B2: 4.1814	Sterimol/B3: 6.3302
Sterimol/B4: 6.94258	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 648.297	Positive charged surface: 382.828	Negative charged surface: 265.468	Volume: 368.75
Hydrophobic surface: 496.398	Hydrophilic surface: 151.899

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: no related molecules available.