MMsINC Database Search


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

MMsINC code: MMs00715419

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C18H20ClNO2/c1-3-13(2)20-18(21)15-10-8-14(9-11-15)12-22-17-7-5-4-6-16(17)19/h4-11,13H,3,12H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4865 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.93977	SlogP: 4.7137	Reactive groups: 0

Topological Properties
Globularity: 0.0423138	Sterimol/B1: 2.35836	Sterimol/B2: 3.42811	Sterimol/B3: 3.54325
Sterimol/B4: 6.12569	Sterimol/L: 18.3818

Surface and Volume Properties
Accessible surface: 598.285	Positive charged surface: 328.751	Negative charged surface: 269.534	Volume: 312.75
Hydrophobic surface: 520.128	Hydrophilic surface: 78.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.