MMsINC Database Search


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

MMsINC code: MMs00057010

Type: Neutral
Formula: C₈H₇ClFNO₂

SMILES:

Clc1cc(ccc1F)C(N)C(O)=O

InChI:

InChI=1/C8H7ClFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9425 kcal/mol

Physical Properties
Molecular Weight: 203.6 g/mol	logS: -2.07491	SlogP: 1.659	Reactive groups: 0

Topological Properties
Globularity: 0.180771	Sterimol/B1: 2.39068	Sterimol/B2: 2.69346	Sterimol/B3: 3.92418
Sterimol/B4: 5.81967	Sterimol/L: 10.0183

Surface and Volume Properties
Accessible surface: 360.411	Positive charged surface: 161.388	Negative charged surface: 199.023	Volume: 163.625
Hydrophobic surface: 219.238	Hydrophilic surface: 141.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00057011
APOLLO-ZINC04242536