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ACROSORGANICS-ZINC00128843

MMsINC code: MMs00004349

Type: Neutral
Formula: C₇H₄FIO₂

SMILES:

Ic1cccc(F)c1C(O)=O

InChI:

InChI=1/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3085 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 266.009 g/mol	logS: -2.64078	SlogP: 2.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0521664	Sterimol/B1: 2.56805	Sterimol/B2: 3.16438	Sterimol/B3: 3.9962
Sterimol/B4: 5.24681	Sterimol/L: 9.81624

Surface and Volume Properties
Accessible surface: 335.39	Positive charged surface: 115.225	Negative charged surface: 220.165	Volume: 151.75
Hydrophobic surface: 251.504	Hydrophilic surface: 83.886

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

MMs00004350
ACROSORGANICS-ZINC00128843