MMsINC Database Search


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MMsINC code: MMs02040232

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H13FO3/c1-20-16-10-12(6-8-15(16)19)14(18)7-5-11-3-2-4-13(17)9-11/h2-10,19H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2164 kcal/mol

Physical Properties
Molecular Weight: 272.275 g/mol	logS: -3.94692	SlogP: 3.436	Reactive groups: 1

Topological Properties
Globularity: 0.00406854	Sterimol/B1: 2.23386	Sterimol/B2: 2.36001	Sterimol/B3: 2.3885
Sterimol/B4: 6.44812	Sterimol/L: 16.2574

Surface and Volume Properties
Accessible surface: 512.727	Positive charged surface: 283.764	Negative charged surface: 228.963	Volume: 255.25
Hydrophobic surface: 420.073	Hydrophilic surface: 92.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.