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MMsINC code: MMs02201308

Type: Tautomer
Formula: C₂₁H₂₂ClNO₄

SMILES:

Clc1ccc(cc1N/C(/O)=C\C(=O)c1ccccc1)C(OCCCCC)=O

InChI:

InChI=1/C21H22ClNO4/c1-2-3-7-12-27-21(26)16-10-11-17(22)18(13-16)23-20(25)14-19(24)15-8-5-4-6-9-15/h4-6,8-11,13-14,23,25H,2-3,7,12H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0007 kcal/mol

Physical Properties
Molecular Weight: 387.863 g/mol	logS: -6.19189	SlogP: 5.3812	Reactive groups: 1

Topological Properties
Globularity: 0.0517947	Sterimol/B1: 3.30735	Sterimol/B2: 4.00489	Sterimol/B3: 4.97486
Sterimol/B4: 8.18998	Sterimol/L: 21.2245

Surface and Volume Properties
Accessible surface: 700.103	Positive charged surface: 409.015	Negative charged surface: 291.088	Volume: 367.25
Hydrophobic surface: 571.063	Hydrophilic surface: 129.04

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

search links for this molecule:

Parent related molecule:

MMs02201306
NANOSIN-ZINC02023463