MMsINC Database Search


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

MMsINC code: MMs01588372

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-11-4-6-13(16(8-11)23-2)15(20)9-24-17(21)12-5-3-10(18)7-14(12)19/h3-8H,9,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.715 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.42179	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.00603577	Sterimol/B1: 2.13369	Sterimol/B2: 2.39051	Sterimol/B3: 2.5163
Sterimol/B4: 8.19575	Sterimol/L: 19.3083

Surface and Volume Properties
Accessible surface: 596.888	Positive charged surface: 378.157	Negative charged surface: 218.731	Volume: 308.75
Hydrophobic surface: 471.818	Hydrophilic surface: 125.07

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.