MMsINC Database Search


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

MMsINC code: MMs02102529

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

Clc1c2c([nH]c1C(OC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0321 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.94372	SlogP: 2.6079	Reactive groups: 0

Topological Properties
Globularity: 0.00744039	Sterimol/B1: 2.37462	Sterimol/B2: 2.37549	Sterimol/B3: 3.65801
Sterimol/B4: 5.44637	Sterimol/L: 12.7559

Surface and Volume Properties
Accessible surface: 394.015	Positive charged surface: 215.538	Negative charged surface: 172.939	Volume: 184.625
Hydrophobic surface: 329.394	Hydrophilic surface: 64.621

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.