MMsINC Database Search


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MMsINC code: MMs03125423

Type: Neutral
Formula: C₂₁H₁₅FO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6859 kcal/mol

Physical Properties
Molecular Weight: 318.347 g/mol	logS: -6.35895	SlogP: 5.1179	Reactive groups: 0

Topological Properties
Globularity: 0.11826	Sterimol/B1: 3.40582	Sterimol/B2: 3.61034	Sterimol/B3: 5.5324
Sterimol/B4: 6.7955	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 545.762	Positive charged surface: 275.705	Negative charged surface: 262.008	Volume: 305.625
Hydrophobic surface: 455.237	Hydrophilic surface: 90.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03125424
PUBCHEM-ZINC04482457