MMsINC Database Search


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MMsINC code: MMs00024607

Type: Neutral
Formula: C₉H₈F₂O₂

SMILES:

Fc1cc(cc(F)c1O)C(=O)CC

InChI:

InChI=1/C9H8F2O2/c1-2-8(12)5-3-6(10)9(13)7(11)4-5/h3-4,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4663 kcal/mol

Physical Properties
Molecular Weight: 186.157 g/mol	logS: -2.12693	SlogP: 2.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0241025	Sterimol/B1: 2.38798	Sterimol/B2: 2.43497	Sterimol/B3: 3.86648
Sterimol/B4: 4.04484	Sterimol/L: 11.8846

Surface and Volume Properties
Accessible surface: 356.047	Positive charged surface: 191.269	Negative charged surface: 164.778	Volume: 158.5
Hydrophobic surface: 253.492	Hydrophilic surface: 102.555

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.