MMsINC Database Search


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MMsINC code: MMs01721275

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1cc(O)c(OC)cc1

InChI:

InChI=1/C16H13FO3/c1-20-16-9-3-11(10-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3692 kcal/mol

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

Topological Properties
Globularity: 0.0040955	Sterimol/B1: 2.36209	Sterimol/B2: 2.38753	Sterimol/B3: 2.40458
Sterimol/B4: 6.41296	Sterimol/L: 16.2457

Surface and Volume Properties
Accessible surface: 513.823	Positive charged surface: 280.623	Negative charged surface: 233.2	Volume: 254.875
Hydrophobic surface: 420.319	Hydrophilic surface: 93.504

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.