MMsINC Database Search


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MMsINC code: MMs00048195

Type: Neutral
Formula: C₁₂H₇Cl₂NO₂

SMILES:

Clc1ncc(Cl)cc1C(Oc1ccccc1)=O

InChI:

InChI=1/C12H7Cl2NO2/c13-8-6-10(11(14)15-7-8)12(16)17-9-4-2-1-3-5-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3463 kcal/mol

Physical Properties
Molecular Weight: 268.099 g/mol	logS: -4.02064	SlogP: 3.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0685947	Sterimol/B1: 3.15342	Sterimol/B2: 3.57277	Sterimol/B3: 4.3723
Sterimol/B4: 4.67569	Sterimol/L: 14.1587

Surface and Volume Properties
Accessible surface: 455.817	Positive charged surface: 197.927	Negative charged surface: 257.89	Volume: 224
Hydrophobic surface: 409.799	Hydrophilic surface: 46.018

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.