MMsINC Database Search


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

MMsINC code: MMs02272933

Type: Ionized
Formula: C₁₉H₁₂ClO₃-

SMILES:

Clc1cc(C)c(cc1)C(=O)c1ccc2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C19H13ClO3/c1-11-10-13(20)7-9-14(11)18(21)16-8-6-12-4-2-3-5-15(12)17(16)19(22)23/h2-10H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7639 kcal/mol

Physical Properties
Molecular Weight: 323.755 g/mol	logS: -6.77363	SlogP: 3.39612	Reactive groups: 0

Topological Properties
Globularity: 0.129094	Sterimol/B1: 2.48602	Sterimol/B2: 4.27482	Sterimol/B3: 5.12134
Sterimol/B4: 5.7513	Sterimol/L: 15.8

Surface and Volume Properties
Accessible surface: 514.687	Positive charged surface: 202.728	Negative charged surface: 303.997	Volume: 293.75
Hydrophobic surface: 427.533	Hydrophilic surface: 87.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02272932
NCID-ZINC01626400