MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00498835

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NC(CC)(C#C)C

InChI:

InChI=1/C15H16ClNO/c1-4-15(3,5-2)17-14(18)11-10-12-8-6-7-9-13(12)16/h1,6-11H,5H2,2-3H3,(H,17,18)/b11-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9871 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -4.54596	SlogP: 3.27131	Reactive groups: 0

Topological Properties
Globularity: 0.0859389	Sterimol/B1: 2.39929	Sterimol/B2: 4.17782	Sterimol/B3: 5.03503
Sterimol/B4: 6.09399	Sterimol/L: 15.1078

Surface and Volume Properties
Accessible surface: 513.242	Positive charged surface: 244.782	Negative charged surface: 268.461	Volume: 264.625
Hydrophobic surface: 443.61	Hydrophilic surface: 69.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.