MMsINC Database Search


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MMsINC code: MMs02432069

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1ccccc1\C=C(\NC(=O)C)/C(=O)N

InChI:

InChI=1/C11H11ClN2O2/c1-7(15)14-10(11(13)16)6-8-4-2-3-5-9(8)12/h2-6H,1H3,(H2,13,16)(H,14,15)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3856 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -3.12259	SlogP: 1.3023	Reactive groups: 1

Topological Properties
Globularity: 0.0437037	Sterimol/B1: 2.02031	Sterimol/B2: 2.45594	Sterimol/B3: 3.29416
Sterimol/B4: 7.50517	Sterimol/L: 11.6978

Surface and Volume Properties
Accessible surface: 422	Positive charged surface: 203.542	Negative charged surface: 218.457	Volume: 213.125
Hydrophobic surface: 289.731	Hydrophilic surface: 132.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.