MMsINC Database Search


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MMsINC code: MMs00446263

Type: Neutral
Formula: C₁₁H₆Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)C=O

InChI:

InChI=1/C11H6Cl2O2/c12-9-3-1-7(5-10(9)13)11-4-2-8(6-14)15-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5341 kcal/mol

Physical Properties
Molecular Weight: 241.073 g/mol	logS: -5.00632	SlogP: 4.0659	Reactive groups: 1

Topological Properties
Globularity: 2.66743e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.65959
Sterimol/B4: 5.6185	Sterimol/L: 13.7708

Surface and Volume Properties
Accessible surface: 417.067	Positive charged surface: 164.307	Negative charged surface: 252.759	Volume: 202
Hydrophobic surface: 343.65	Hydrophilic surface: 73.417

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.