MMsINC Database Search


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MMsINC code: MMs02196022

Type: Tautomer
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)CC(=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/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6038 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -6.24358	SlogP: 4.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0164925	Sterimol/B1: 2.51755	Sterimol/B2: 4.00966	Sterimol/B3: 4.17204
Sterimol/B4: 7.9498	Sterimol/L: 21.7099

Surface and Volume Properties
Accessible surface: 689.863	Positive charged surface: 392.135	Negative charged surface: 297.728	Volume: 365.25
Hydrophobic surface: 546.961	Hydrophilic surface: 142.902

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

search links for this molecule:

Parent related molecule:

MMs02196021
NANOSIN-ZINC01508854