MMsINC Database Search


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MMsINC code: MMs02402337

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cc2OC(COc2cc1)CCl

InChI:

InChI=1/C9H8Cl2O2/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7/h1-3,7H,4-5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8458 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -3.13405	SlogP: 2.7186	Reactive groups: 1

Topological Properties
Globularity: 0.0472355	Sterimol/B1: 2.86729	Sterimol/B2: 2.88687	Sterimol/B3: 3.43387
Sterimol/B4: 4.67741	Sterimol/L: 11.7748

Surface and Volume Properties
Accessible surface: 388.538	Positive charged surface: 183.294	Negative charged surface: 205.245	Volume: 180.875
Hydrophobic surface: 304.919	Hydrophilic surface: 83.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.