MMsINC Database Search


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MMsINC code: MMs00442711

Type: Neutral
Formula: C₉H₁₂ClNO₂

SMILES:

Clc1cc(N)c(OCCOC)cc1

InChI:

InChI=1/C9H12ClNO2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4381 kcal/mol

Physical Properties
Molecular Weight: 201.653 g/mol	logS: -2.03307	SlogP: 1.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0359959	Sterimol/B1: 2.37456	Sterimol/B2: 3.42721	Sterimol/B3: 3.89945
Sterimol/B4: 4.4971	Sterimol/L: 14.0343

Surface and Volume Properties
Accessible surface: 413.064	Positive charged surface: 279.166	Negative charged surface: 133.898	Volume: 187
Hydrophobic surface: 346.617	Hydrophilic surface: 66.447

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.