MMsINC Database Search


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MMsINC code: MMs01882762

Type: Neutral
Formula: C₁₆H₁₃FO₃

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C16H13FO3/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,19H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7466 kcal/mol

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

Topological Properties
Globularity: 0.00424744	Sterimol/B1: 2.3599	Sterimol/B2: 2.38931	Sterimol/B3: 2.47371
Sterimol/B4: 6.99177	Sterimol/L: 16.2508

Surface and Volume Properties
Accessible surface: 508.269	Positive charged surface: 279.965	Negative charged surface: 228.304	Volume: 254.5
Hydrophobic surface: 423.868	Hydrophilic surface: 84.401

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.