MMsINC Database Search


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MMsINC code: MMs00742032

Type: Neutral
Formula: C₁₂H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1OCCNCCCC

InChI:

InChI=1/C12H17Cl2NO/c1-2-3-7-15-8-9-16-12-10(13)5-4-6-11(12)14/h4-6,15H,2-3,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2073 kcal/mol

Physical Properties
Molecular Weight: 262.18 g/mol	logS: -3.71498	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0397655	Sterimol/B1: 3.01418	Sterimol/B2: 3.15647	Sterimol/B3: 3.52023
Sterimol/B4: 5.55058	Sterimol/L: 16.2532

Surface and Volume Properties
Accessible surface: 507.82	Positive charged surface: 304.063	Negative charged surface: 203.758	Volume: 250
Hydrophobic surface: 470.348	Hydrophilic surface: 37.472

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

MMs00742033
CHEMBRIDGE-ZINC02931484