MMsINC Database Search


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MMsINC code: MMs01526678

Type: Neutral
Formula: C₁₇H₁₄F₂O₄

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C17H14F2O4/c1-22-15-10-11(7-8-14(15)23-17(18)19)9-13(16(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.649 kcal/mol

Physical Properties
Molecular Weight: 320.291 g/mol	logS: -3.82222	SlogP: 4.3417	Reactive groups: 0

Topological Properties
Globularity: 0.149464	Sterimol/B1: 2.67838	Sterimol/B2: 3.67883	Sterimol/B3: 4.29693
Sterimol/B4: 7.44559	Sterimol/L: 12.9241

Surface and Volume Properties
Accessible surface: 522.075	Positive charged surface: 318.611	Negative charged surface: 203.464	Volume: 281.125
Hydrophobic surface: 338.887	Hydrophilic surface: 183.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01526679
ENAMINE-ZINC03884574