MMsINC Database Search


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MMsINC code: MMs03341254

Type: Neutral
Formula: C₁₁H₈Cl₂O₃

SMILES:

Clc1ccc(cc1)C(=O)/C(/Cl)=C/C(OC)=O

InChI:

InChI=1/C11H8Cl2O3/c1-16-10(14)6-9(13)11(15)7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4605 kcal/mol

Physical Properties
Molecular Weight: 259.088 g/mol	logS: -4.1689	SlogP: 2.9273	Reactive groups: 1

Topological Properties
Globularity: 0.0187619	Sterimol/B1: 2.56467	Sterimol/B2: 2.71817	Sterimol/B3: 3.67932
Sterimol/B4: 4.27108	Sterimol/L: 15.8769

Surface and Volume Properties
Accessible surface: 439.91	Positive charged surface: 207.23	Negative charged surface: 232.68	Volume: 214.625
Hydrophobic surface: 366.877	Hydrophilic surface: 73.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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.