MMsINC Database Search


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MMsINC code: MMs02677204

Type: Neutral
Formula: C₇H₆Cl₂O

SMILES:

Clc1c(C)c(Cl)ccc1O

InChI:

InChI=1/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5137 kcal/mol

Physical Properties
Molecular Weight: 177.03 g/mol	logS: -2.65198	SlogP: 3.00742	Reactive groups: 0

Topological Properties
Globularity: 0.0357167	Sterimol/B1: 2.16159	Sterimol/B2: 2.50016	Sterimol/B3: 4.20425
Sterimol/B4: 5.02014	Sterimol/L: 8.65771

Surface and Volume Properties
Accessible surface: 324.224	Positive charged surface: 132.057	Negative charged surface: 192.166	Volume: 143.875
Hydrophobic surface: 278.545	Hydrophilic surface: 45.679

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.