MMsINC Database Search


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

MMsINC code: MMs00067680

Type: Neutral
Formula: C₁₅H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CCCCCC1

InChI:

InChI=1/C15H18ClNO/c16-14-8-5-13(6-9-14)7-10-15(18)17-11-3-1-2-4-12-17/h5-10H,1-4,11-12H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9995 kcal/mol

Physical Properties
Molecular Weight: 263.768 g/mol	logS: -3.62105	SlogP: 3.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0601665	Sterimol/B1: 2.99351	Sterimol/B2: 3.05638	Sterimol/B3: 3.70503
Sterimol/B4: 5.34269	Sterimol/L: 15.4748

Surface and Volume Properties
Accessible surface: 499.353	Positive charged surface: 284.123	Negative charged surface: 215.23	Volume: 259.875
Hydrophobic surface: 466.195	Hydrophilic surface: 33.158

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.