MMsINC Database Search


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MMsINC code: MMs02420469

Type: Neutral
Formula: C₂₁H₁₅FO₂

SMILES:

Fc1ccc(cc1)\C=C(/C(=O)c1ccc(O)cc1)\c1ccccc1

InChI:

InChI=1/C21H15FO2/c22-18-10-6-15(7-11-18)14-20(16-4-2-1-3-5-16)21(24)17-8-12-19(23)13-9-17/h1-14,23H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.501 kcal/mol

Physical Properties
Molecular Weight: 318.347 g/mol	logS: -5.67403	SlogP: 4.9548	Reactive groups: 1

Topological Properties
Globularity: 0.0893914	Sterimol/B1: 2.56533	Sterimol/B2: 3.43442	Sterimol/B3: 3.46147
Sterimol/B4: 7.94366	Sterimol/L: 15.5101

Surface and Volume Properties
Accessible surface: 527.475	Positive charged surface: 289.578	Negative charged surface: 237.897	Volume: 304.375
Hydrophobic surface: 442.896	Hydrophilic surface: 84.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.