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PUBCHEM-ZINC02527828

MMsINC code: MMs02893830

Type: Neutral
Formula: C₈H₉F₂NO

SMILES:

Fc1c(CN)c(F)ccc1OC

InChI:

InChI=1/C8H9F2NO/c1-12-7-3-2-6(9)5(4-11)8(7)10/h2-3H,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3182 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.162 g/mol	logS: -1.69014	SlogP: 1.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0554466	Sterimol/B1: 2.63346	Sterimol/B2: 2.75378	Sterimol/B3: 3.00045
Sterimol/B4: 5.09824	Sterimol/L: 11.1776

Surface and Volume Properties
Accessible surface: 345.749	Positive charged surface: 231.251	Negative charged surface: 114.497	Volume: 152.25
Hydrophobic surface: 265.851	Hydrophilic surface: 79.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02893831
PUBCHEM-ZINC02527828