MMsINC Database Search


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MMsINC code: MMs01660729

Type: Neutral
Formula: C₂₀H₁₅FO₄

SMILES:

Fc1ccc(cc1)\C=C\C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C20H15FO4/c1-13-2-8-17-15(11-20(23)25-18(17)10-13)12-24-19(22)9-5-14-3-6-16(21)7-4-14/h2-11H,12H2,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7792 kcal/mol

Physical Properties
Molecular Weight: 338.334 g/mol	logS: -6.23138	SlogP: 3.69312	Reactive groups: 0

Topological Properties
Globularity: 0.00295091	Sterimol/B1: 2.37457	Sterimol/B2: 2.51195	Sterimol/B3: 3.19553
Sterimol/B4: 6.50654	Sterimol/L: 20.1452

Surface and Volume Properties
Accessible surface: 602.84	Positive charged surface: 299.462	Negative charged surface: 303.378	Volume: 311.75
Hydrophobic surface: 495.803	Hydrophilic surface: 107.037

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.