MMsINC Database Search


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

MMsINC code: MMs00479810

Type: Neutral
Formula: C₂₃H₁₆ClNO₃

SMILES:

Clc1ccccc1C(=O)C=1C(=O)N(c2c(cccc2)C=1O)Cc1ccccc1

InChI:

InChI=1/C23H16ClNO3/c24-18-12-6-4-10-16(18)21(26)20-22(27)17-11-5-7-13-19(17)25(23(20)28)14-15-8-2-1-3-9-15/h1-13,27H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.941 kcal/mol

Physical Properties
Molecular Weight: 389.838 g/mol	logS: -6.39431	SlogP: 5.3052	Reactive groups: 1

Topological Properties
Globularity: 0.128712	Sterimol/B1: 2.32414	Sterimol/B2: 2.44194	Sterimol/B3: 5.04356
Sterimol/B4: 9.65443	Sterimol/L: 14.4868

Surface and Volume Properties
Accessible surface: 592.228	Positive charged surface: 293.161	Negative charged surface: 299.067	Volume: 353.25
Hydrophobic surface: 511.218	Hydrophilic surface: 81.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.