MMsINC Database Search


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

MMsINC code: MMs00786601

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccccc1COc1cc(ccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H20ClNO2/c20-18-10-3-2-7-16(18)14-23-17-9-6-8-15(13-17)19(22)21-11-4-1-5-12-21/h2-3,6-10,13H,1,4-5,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9487 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -4.73174	SlogP: 4.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0493105	Sterimol/B1: 2.45796	Sterimol/B2: 2.73564	Sterimol/B3: 4.12205
Sterimol/B4: 8.30188	Sterimol/L: 16.7994

Surface and Volume Properties
Accessible surface: 583.549	Positive charged surface: 342.43	Negative charged surface: 241.119	Volume: 317.375
Hydrophobic surface: 546.201	Hydrophilic surface: 37.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.