MMsINC Database Search


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MMsINC code: MMs00055694

Type: Neutral
Formula: C₉H₈F₂O

SMILES:

Fc1c(cccc1F)C(=O)CC

InChI:

InChI=1/C9H8F2O/c1-2-8(12)6-4-3-5-7(10)9(6)11/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7259 kcal/mol

Physical Properties
Molecular Weight: 170.158 g/mol	logS: -2.48888	SlogP: 2.5575	Reactive groups: 0

Topological Properties
Globularity: 0.0240174	Sterimol/B1: 2.3757	Sterimol/B2: 2.37613	Sterimol/B3: 3.96655
Sterimol/B4: 4.00472	Sterimol/L: 11.3303

Surface and Volume Properties
Accessible surface: 341.235	Positive charged surface: 183.807	Negative charged surface: 157.428	Volume: 151.875
Hydrophobic surface: 290.935	Hydrophilic surface: 50.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.