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APOLLO-ZINC02598027

MMsINC code: MMs00055670

Type: Neutral
Formula: C₈H₇FO₂

SMILES:

Fc1cc(ccc1C(O)=O)C

InChI:

InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4848 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.14 g/mol	logS: -2.12318	SlogP: 1.83232	Reactive groups: 0

Topological Properties
Globularity: 0.0150318	Sterimol/B1: 2.10237	Sterimol/B2: 2.51215	Sterimol/B3: 3.50679
Sterimol/B4: 4.14621	Sterimol/L: 10.7256

Surface and Volume Properties
Accessible surface: 324.732	Positive charged surface: 173.655	Negative charged surface: 151.078	Volume: 139
Hydrophobic surface: 230.014	Hydrophilic surface: 94.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00055671
APOLLO-ZINC02598027