MMsINC Database Search


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

MMsINC code: MMs02176124

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

Clc1n(c2c(cccc2)c1C(O)=O)C

InChI:

InChI=1/C10H8ClNO2/c1-12-7-5-3-2-4-6(7)8(9(12)11)10(13)14/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6619 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.58374	SlogP: 2.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0481832	Sterimol/B1: 2.26407	Sterimol/B2: 2.64689	Sterimol/B3: 3.09176
Sterimol/B4: 7.7833	Sterimol/L: 10.6375

Surface and Volume Properties
Accessible surface: 384.549	Positive charged surface: 180.959	Negative charged surface: 198.03	Volume: 184.25
Hydrophobic surface: 294.447	Hydrophilic surface: 90.102

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

MMs02176125
MDPI-ZINC01761278