MMsINC Database Search


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

MMsINC code: MMs00138957

Type: Neutral
Formula: C₁₀H₈ClNO

SMILES:

ClCC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8297 kcal/mol

Physical Properties
Molecular Weight: 193.633 g/mol	logS: -2.74497	SlogP: 2.5894	Reactive groups: 1

Topological Properties
Globularity: 0.0114665	Sterimol/B1: 2.37377	Sterimol/B2: 2.37635	Sterimol/B3: 2.42118
Sterimol/B4: 5.69697	Sterimol/L: 12.4919

Surface and Volume Properties
Accessible surface: 374.941	Positive charged surface: 169.937	Negative charged surface: 199.161	Volume: 174.75
Hydrophobic surface: 229.283	Hydrophilic surface: 145.658

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