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NCID-ZINC01732260

MMsINC code: MMs02355023

Type: Neutral
Formula: C₇H₆FNO₃

SMILES:

Fc1ccc(OCC(O)=O)nc1

InChI:

InChI=1/C7H6FNO3/c8-5-1-2-6(9-3-5)12-4-7(10)11/h1-3H,4H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3629 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.127 g/mol	logS: -0.7792	SlogP: 0.6841	Reactive groups: 0

Topological Properties
Globularity: 0.0114608	Sterimol/B1: 2.37311	Sterimol/B2: 2.37699	Sterimol/B3: 2.91954
Sterimol/B4: 4.81582	Sterimol/L: 12.3018

Surface and Volume Properties
Accessible surface: 340.982	Positive charged surface: 203.769	Negative charged surface: 137.213	Volume: 140.75
Hydrophobic surface: 216.734	Hydrophilic surface: 124.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02355024
NCID-ZINC01732260