MMsINC Database Search


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MMsINC code: MMs02113532

Type: Neutral
Formula: C₁₁H₇Cl₂NO₂

SMILES:

ClC=1NC(=O)C=C(O)C=1c1ccc(Cl)cc1

InChI:

InChI=1/C11H7Cl2NO2/c12-7-3-1-6(2-4-7)10-8(15)5-9(16)14-11(10)13/h1-5H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6379 kcal/mol

Physical Properties
Molecular Weight: 256.088 g/mol	logS: -3.99624	SlogP: 2.928	Reactive groups: 0

Topological Properties
Globularity: 0.0990792	Sterimol/B1: 2.15875	Sterimol/B2: 3.77624	Sterimol/B3: 3.84103
Sterimol/B4: 5.03675	Sterimol/L: 13.7381

Surface and Volume Properties
Accessible surface: 415.704	Positive charged surface: 174.635	Negative charged surface: 241.069	Volume: 206.5
Hydrophobic surface: 293.731	Hydrophilic surface: 121.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.