MMsINC Database Search


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MMsINC code: MMs02140541

Type: Neutral
Formula: C₁₅H₁₆Cl₃NO₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(CC)(CC)C#C

InChI:

InChI=1/C15H16Cl3NO2/c1-4-15(5-2,6-3)19-14(20)9-21-13-8-11(17)10(16)7-12(13)18/h1,7-8H,5-6,9H2,2-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5728 kcal/mol

Physical Properties
Molecular Weight: 348.657 g/mol	logS: -5.78731	SlogP: 4.33381	Reactive groups: 0

Topological Properties
Globularity: 0.0878286	Sterimol/B1: 2.96907	Sterimol/B2: 4.4148	Sterimol/B3: 5.09809
Sterimol/B4: 5.17729	Sterimol/L: 17.123

Surface and Volume Properties
Accessible surface: 570.773	Positive charged surface: 239.866	Negative charged surface: 330.907	Volume: 303.25
Hydrophobic surface: 496.504	Hydrophilic surface: 74.269

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.