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NCID-ZINC01715282

MMsINC code: MMs02341197

Type: Neutral
Formula: C₉H₇FO₃

SMILES:

Fc1ccc(cc1)C(=O)CC(O)=O

InChI:

InChI=1/C9H7FO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.15 g/mol	logS: -1.86253	SlogP: 1.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0104805	Sterimol/B1: 2.37295	Sterimol/B2: 2.37616	Sterimol/B3: 2.52028
Sterimol/B4: 5.18544	Sterimol/L: 12.6024

Surface and Volume Properties
Accessible surface: 352.649	Positive charged surface: 179.344	Negative charged surface: 173.305	Volume: 156.5
Hydrophobic surface: 225.841	Hydrophilic surface: 126.808

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

MMs02341198
NCID-ZINC01715282