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ACROSORGANICS-ZINC00153055

MMsINC code: MMs00004698

Type: Neutral
Formula: C₇H₆FNO₂

SMILES:

Fc1cccc(N)c1C(O)=O

InChI:

InChI=1/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.796 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.128 g/mol	logS: -1.37014	SlogP: 1.1061	Reactive groups: 0

Topological Properties
Globularity: 0.0508132	Sterimol/B1: 2.58209	Sterimol/B2: 3.15162	Sterimol/B3: 4.21617
Sterimol/B4: 4.23705	Sterimol/L: 9.75175

Surface and Volume Properties
Accessible surface: 312.308	Positive charged surface: 160.758	Negative charged surface: 151.549	Volume: 131.625
Hydrophobic surface: 171.313	Hydrophilic surface: 140.995

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

MMs00004699
ACROSORGANICS-ZINC00153055