MMsINC Database Search


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

MMsINC code: MMs00848418

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18ClNO4/c1-4-23-14-7-5-11(9-13(14)18)17(20)19-12-6-8-15(21-2)16(10-12)22-3/h5-10H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.21 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.56751	SlogP: 4.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0149046	Sterimol/B1: 2.72023	Sterimol/B2: 3.38232	Sterimol/B3: 4.24089
Sterimol/B4: 5.29953	Sterimol/L: 19.2854

Surface and Volume Properties
Accessible surface: 603.305	Positive charged surface: 394.673	Negative charged surface: 208.632	Volume: 308.5
Hydrophobic surface: 523.141	Hydrophilic surface: 80.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.