MMsINC Database Search


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MMsINC code: MMs01660101

Type: Neutral
Formula: C₂₃H₁₅FO₄

SMILES:

Fc1cc(ccc1)\C=C\C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)=O

InChI:

InChI=1/C23H15FO4/c24-18-6-3-4-15(12-18)8-11-21(25)27-14-17-13-22(26)28-20-10-9-16-5-1-2-7-19(16)23(17)20/h1-13H,14H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.833 kcal/mol

Physical Properties
Molecular Weight: 374.367 g/mol	logS: -7.63534	SlogP: 4.5379	Reactive groups: 0

Topological Properties
Globularity: 0.0115631	Sterimol/B1: 2.43981	Sterimol/B2: 2.73949	Sterimol/B3: 2.90139
Sterimol/B4: 9.07062	Sterimol/L: 18.8179

Surface and Volume Properties
Accessible surface: 619.325	Positive charged surface: 292.989	Negative charged surface: 316.696	Volume: 338.125
Hydrophobic surface: 514.262	Hydrophilic surface: 105.063

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.