MMsINC Database Search


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MMsINC code: MMs00871983

Type: Neutral
Formula: C₁₃H₇F₅O₄

SMILES:

Fc1c(OCc2oc(cc2)C(OC)=O)c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H7F5O4/c1-20-13(19)6-3-2-5(22-6)4-21-12-10(17)8(15)7(14)9(16)11(12)18/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5288 kcal/mol

Physical Properties
Molecular Weight: 322.185 g/mol	logS: -4.96428	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0160464	Sterimol/B1: 2.49932	Sterimol/B2: 2.90109	Sterimol/B3: 3.01653
Sterimol/B4: 6.23669	Sterimol/L: 16.0678

Surface and Volume Properties
Accessible surface: 504.071	Positive charged surface: 251.043	Negative charged surface: 253.027	Volume: 236
Hydrophobic surface: 433.398	Hydrophilic surface: 70.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.