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MMsINC code: MMs02704573

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C(/O)\C

InChI:

InChI=1/C11H12ClNO2/c1-8(14)6-11(15)13-7-9-2-4-10(12)5-3-9/h2-6,14H,7H2,1H3,(H,13,15)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8409 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.45256	SlogP: 2.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0816474	Sterimol/B1: 2.46793	Sterimol/B2: 3.55871	Sterimol/B3: 3.751
Sterimol/B4: 4.57154	Sterimol/L: 15.3191

Surface and Volume Properties
Accessible surface: 447.077	Positive charged surface: 224.882	Negative charged surface: 222.195	Volume: 209.375
Hydrophobic surface: 364.004	Hydrophilic surface: 83.073

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

MMs02704574 PUBCHEM-ZINC00564105	MMs02704576 PUBCHEM-ZINC00564105	MMs02704577 PUBCHEM-ZINC00564105
MMs02704575 PUBCHEM-ZINC00564105