MMsINC Database Search


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MMsINC code: MMs02649504

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CN1CCOCC1

InChI:

InChI=1/C11H13Cl2NO/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4159 kcal/mol

Physical Properties
Molecular Weight: 246.137 g/mol	logS: -3.01639	SlogP: 3.092	Reactive groups: 0

Topological Properties
Globularity: 0.140912	Sterimol/B1: 2.415	Sterimol/B2: 3.01482	Sterimol/B3: 3.86332
Sterimol/B4: 5.91483	Sterimol/L: 13.3529

Surface and Volume Properties
Accessible surface: 433.52	Positive charged surface: 254.641	Negative charged surface: 178.879	Volume: 220.625
Hydrophobic surface: 412.793	Hydrophilic surface: 20.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02649505
PUBCHEM-ZINC00278822