MMsINC Database Search


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MMsINC code: MMs02305003

Type: Neutral
Formula: C₈H₈Cl₂O₂

SMILES:

Clc1cc(OCCO)cc(Cl)c1

InChI:

InChI=1/C8H8Cl2O2/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5,11H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2076 kcal/mol

Physical Properties
Molecular Weight: 207.056 g/mol	logS: -2.7013	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0339953	Sterimol/B1: 2.50869	Sterimol/B2: 2.80667	Sterimol/B3: 3.0645
Sterimol/B4: 6.30891	Sterimol/L: 11.6663

Surface and Volume Properties
Accessible surface: 391.312	Positive charged surface: 185.082	Negative charged surface: 206.23	Volume: 172.25
Hydrophobic surface: 333.696	Hydrophilic surface: 57.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.