MMsINC Database Search


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MMsINC code: MMs00105826

Type: Neutral
Formula: C₁₅H₁₁FO₃

SMILES:

Fc1ccc(cc1)C(=O)\C=C(/O)\c1ccccc1O

InChI:

InChI=1/C15H11FO3/c16-11-7-5-10(6-8-11)14(18)9-15(19)12-3-1-2-4-13(12)17/h1-9,17,19H/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.114 kcal/mol

Physical Properties
Molecular Weight: 258.248 g/mol	logS: -3.57062	SlogP: 3.3131	Reactive groups: 1

Topological Properties
Globularity: 0.00807456	Sterimol/B1: 2.1162	Sterimol/B2: 2.559	Sterimol/B3: 2.68412
Sterimol/B4: 6.0154	Sterimol/L: 14.9521

Surface and Volume Properties
Accessible surface: 466.213	Positive charged surface: 238.132	Negative charged surface: 228.081	Volume: 234.375
Hydrophobic surface: 371.005	Hydrophilic surface: 95.208

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00105827 ASINEX-ZINC00275456	MMs00105828 ASINEX-ZINC00275456	MMs00105829 ASINEX-ZINC00275456
MMs00105830 ASINEX-ZINC00275456