MMsINC Database Search


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MMsINC code: MMs00753201

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cc(OCCCNCC=C)ccc1Cl

InChI:

InChI=1/C12H15Cl2NO/c1-2-6-15-7-3-8-16-10-4-5-11(13)12(14)9-10/h2,4-5,9,15H,1,3,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5952 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -3.36878	SlogP: 3.5379	Reactive groups: 0

Topological Properties
Globularity: 0.0202794	Sterimol/B1: 2.24267	Sterimol/B2: 3.2383	Sterimol/B3: 4.03244
Sterimol/B4: 5.00413	Sterimol/L: 18.1272

Surface and Volume Properties
Accessible surface: 511.928	Positive charged surface: 271.059	Negative charged surface: 240.869	Volume: 243.5
Hydrophobic surface: 427.12	Hydrophilic surface: 84.808

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

MMs00753202
CHEMBRIDGE-ZINC03460874