MMsINC Database Search


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MMsINC code: MMs03538590

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(ccc1Cl)-c1cc(O)ccc1

InChI:

InChI=1/C12H8Cl2O/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9259 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.00338166	Sterimol/B1: 2.18548	Sterimol/B2: 2.18734	Sterimol/B3: 2.4526
Sterimol/B4: 6.36662	Sterimol/L: 13.3473

Surface and Volume Properties
Accessible surface: 420.361	Positive charged surface: 151.548	Negative charged surface: 257.741	Volume: 207.125
Hydrophobic surface: 368.202	Hydrophilic surface: 52.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.