MMsINC Database Search


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MMsINC code: MMs03371996

Type: Neutral
Formula: C₁₂H₈Cl₂O₂

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)C(Cl)=O

InChI:

InChI=1/C12H8Cl2O2/c1-7-2-3-8(6-9(7)13)10-4-5-11(16-10)12(14)15/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4358 kcal/mol

Physical Properties
Molecular Weight: 255.1 g/mol	logS: -5.55254	SlogP: 4.28742	Reactive groups: 1

Topological Properties
Globularity: 0.00607471	Sterimol/B1: 2.10318	Sterimol/B2: 2.51229	Sterimol/B3: 3.77239
Sterimol/B4: 4.84796	Sterimol/L: 14.6118

Surface and Volume Properties
Accessible surface: 444.806	Positive charged surface: 163.866	Negative charged surface: 280.939	Volume: 216.75
Hydrophobic surface: 319.854	Hydrophilic surface: 124.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.