MMsINC Database Search


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MMsINC code: MMs03434947

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)N(CC=C)CC=C

InChI:

InChI=1/C15H15Cl2NO/c1-3-9-18(10-4-2)15(19)8-6-12-5-7-13(16)11-14(12)17/h3-8,11H,1-2,9-10H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.943 kcal/mol

Physical Properties
Molecular Weight: 296.197 g/mol	logS: -4.39188	SlogP: 4.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0586063	Sterimol/B1: 2.21532	Sterimol/B2: 2.52242	Sterimol/B3: 3.89124
Sterimol/B4: 8.43698	Sterimol/L: 15.6894

Surface and Volume Properties
Accessible surface: 530.363	Positive charged surface: 228.238	Negative charged surface: 302.125	Volume: 280
Hydrophobic surface: 398.895	Hydrophilic surface: 131.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.