MMsINC Database Search


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MMsINC code: MMs03779986

Type: Neutral
Formula: C₁₀H₁₂F₂O₂

SMILES:

Fc1cc(F)c(cc1COCCO)C

InChI:

InChI=1/C10H12F2O2/c1-7-4-8(6-14-3-2-13)10(12)5-9(7)11/h4-5,13H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8333 kcal/mol

Physical Properties
Molecular Weight: 202.2 g/mol	logS: -2.04897	SlogP: 2.04852	Reactive groups: 0

Topological Properties
Globularity: 0.0381753	Sterimol/B1: 2.05488	Sterimol/B2: 2.52663	Sterimol/B3: 2.85857
Sterimol/B4: 6.9851	Sterimol/L: 12.4695

Surface and Volume Properties
Accessible surface: 410.351	Positive charged surface: 265.561	Negative charged surface: 144.79	Volume: 184.5
Hydrophobic surface: 352.708	Hydrophilic surface: 57.643

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.