MMsINC Database Search


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MMsINC code: MMs02262643

Type: Neutral
Formula: C₈H₈FNO₂

SMILES:

Fc1cc(N)c(cc1)CC(O)=O

InChI:

InChI=1/C8H8FNO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1558 kcal/mol

Physical Properties
Molecular Weight: 169.155 g/mol	logS: -1.43161	SlogP: 1.03497	Reactive groups: 0

Topological Properties
Globularity: 0.10879	Sterimol/B1: 2.49834	Sterimol/B2: 2.90353	Sterimol/B3: 3.27814
Sterimol/B4: 5.67494	Sterimol/L: 10.921

Surface and Volume Properties
Accessible surface: 333.683	Positive charged surface: 189.511	Negative charged surface: 144.172	Volume: 148.125
Hydrophobic surface: 196.484	Hydrophilic surface: 137.199

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02262644
NCID-ZINC01612219