MMsINC Database Search


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MMsINC code: MMs00726437

Type: Neutral
Formula: C₉H₁₀Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCO)CO

InChI:

InChI=1/C9H10Cl2O3/c10-7-3-6(5-13)4-8(11)9(7)14-2-1-12/h3-4,12-13H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5889 kcal/mol

Physical Properties
Molecular Weight: 237.082 g/mol	logS: -2.47232	SlogP: 2.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0482229	Sterimol/B1: 2.31915	Sterimol/B2: 3.42044	Sterimol/B3: 3.62951
Sterimol/B4: 5.86094	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 418.798	Positive charged surface: 233.215	Negative charged surface: 185.583	Volume: 196.25
Hydrophobic surface: 302.543	Hydrophilic surface: 116.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.