MMsINC Database Search


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MMsINC code: MMs03329418

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

SMILES:

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

InChI:

InChI=1/C11H10ClNO2/c1-7(14)10(11(13)15)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,15)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3292 kcal/mol

Physical Properties
Molecular Weight: 223.659 g/mol	logS: -3.22541	SlogP: 1.7977	Reactive groups: 1

Topological Properties
Globularity: 0.092774	Sterimol/B1: 2.67265	Sterimol/B2: 3.60457	Sterimol/B3: 3.61011
Sterimol/B4: 3.92617	Sterimol/L: 13.6032

Surface and Volume Properties
Accessible surface: 415.641	Positive charged surface: 198.629	Negative charged surface: 217.012	Volume: 201.875
Hydrophobic surface: 297.639	Hydrophilic surface: 118.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.