MMsINC Database Search


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MMsINC code: MMs02196021

Type: Neutral
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccc(cc1N/C(/O)=C/C(=O)c1ccccc1)C(OCCC(C)C)=O

InChI:

InChI=1/C21H22ClNO4/c1-14(2)10-11-27-21(26)16-8-9-17(22)18(12-16)23-20(25)13-19(24)15-6-4-3-5-7-15/h3-9,12-14,23,25H,10-11H2,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.403 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -6.19189	SlogP: 5.2371	Reactive groups: 1

Topological Properties
Globularity: 0.0129474	Sterimol/B1: 2.25386	Sterimol/B2: 3.02752	Sterimol/B3: 4.10664
Sterimol/B4: 8.92663	Sterimol/L: 21.8097

Surface and Volume Properties
Accessible surface: 691.676	Positive charged surface: 387.794	Negative charged surface: 303.882	Volume: 365
Hydrophobic surface: 553.675	Hydrophilic surface: 138.001

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

MMs02196022 NANOSIN-ZINC01508854	MMs02196025 NANOSIN-ZINC01508854	MMs02196024 NANOSIN-ZINC01508854
MMs02196023 NANOSIN-ZINC01508854