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APOLLO-ZINC01733806

MMsINC code: MMs00049936

Type: Neutral
Formula: C₆H₄FNO₂

SMILES:

Fc1nc(ccc1)C(O)=O

InChI:

InChI=1/C6H4FNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8828 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.101 g/mol	logS: -0.8553	SlogP: 0.9189	Reactive groups: 0

Topological Properties
Globularity: 2.42288e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 2.58818
Sterimol/B4: 5.11538	Sterimol/L: 9.77743

Surface and Volume Properties
Accessible surface: 286.436	Positive charged surface: 133.041	Negative charged surface: 153.396	Volume: 117.625
Hydrophobic surface: 152.321	Hydrophilic surface: 134.115

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

MMs00049937
APOLLO-ZINC01733806