MMsINC Database Search


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MMsINC code: MMs00288473

Type: Neutral
Formula: C₉H₈F₂O₃

SMILES:

FC(F)Oc1c(cccc1OC)C=O

InChI:

InChI=1/C9H8F2O3/c1-13-7-4-2-3-6(5-12)8(7)14-9(10)11/h2-5,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2355 kcal/mol

Physical Properties
Molecular Weight: 202.156 g/mol	logS: -1.57562	SlogP: 2.529	Reactive groups: 1

Topological Properties
Globularity: 0.0608131	Sterimol/B1: 2.32481	Sterimol/B2: 2.81081	Sterimol/B3: 4.32248
Sterimol/B4: 5.35538	Sterimol/L: 10.7422

Surface and Volume Properties
Accessible surface: 358.458	Positive charged surface: 214.174	Negative charged surface: 144.284	Volume: 168
Hydrophobic surface: 227.3	Hydrophilic surface: 131.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.