MMsINC Database Search


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MMsINC code: MMs03687441

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

SMILES:

Clc1cc(ccc1)\C=C(/C(=O)C)\C(=O)N

InChI:

InChI=1/C11H10ClNO2/c1-7(14)10(11(13)15)6-8-3-2-4-9(12)5-8/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)=43.0753 kcal/mol

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

Topological Properties
Globularity: 0.0985671	Sterimol/B1: 3.10343	Sterimol/B2: 3.67472	Sterimol/B3: 3.97635
Sterimol/B4: 4.72272	Sterimol/L: 12.2983

Surface and Volume Properties
Accessible surface: 413.317	Positive charged surface: 194.764	Negative charged surface: 218.552	Volume: 202.125
Hydrophobic surface: 296.723	Hydrophilic surface: 116.594

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.