MMsINC Database Search


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

APOLLO-ZINC02382244

MMsINC code: MMs00051798

Type: Neutral
Formula: C₈H₆ClFO₂

SMILES:

Clc1cc(ccc1F)CC(O)=O

InChI:

InChI=1/C8H6ClFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2033 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.585 g/mol	logS: -2.44502	SlogP: 2.10617	Reactive groups: 0

Topological Properties
Globularity: 0.105123	Sterimol/B1: 2.47763	Sterimol/B2: 2.65213	Sterimol/B3: 3.51985
Sterimol/B4: 5.8759	Sterimol/L: 10.9184

Surface and Volume Properties
Accessible surface: 347.87	Positive charged surface: 159.168	Negative charged surface: 188.702	Volume: 153.875
Hydrophobic surface: 252.706	Hydrophilic surface: 95.164

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

MMs00051799
APOLLO-ZINC02382244