MMsINC Database Search


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MMsINC code: MMs00745740

Type: Neutral
Formula: C₁₆H₁₅FO₄

SMILES:

Fc1ccccc1OCCOc1ccc(cc1OC)C=O

InChI:

InChI=1/C16H15FO4/c1-19-16-10-12(11-18)6-7-15(16)21-9-8-20-14-5-3-2-4-13(14)17/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9314 kcal/mol

Physical Properties
Molecular Weight: 290.29 g/mol	logS: -3.63145	SlogP: 3.1046	Reactive groups: 1

Topological Properties
Globularity: 0.0484827	Sterimol/B1: 2.36282	Sterimol/B2: 2.40519	Sterimol/B3: 4.50232
Sterimol/B4: 7.18947	Sterimol/L: 17.026

Surface and Volume Properties
Accessible surface: 546.631	Positive charged surface: 353.97	Negative charged surface: 192.661	Volume: 269.5
Hydrophobic surface: 467.322	Hydrophilic surface: 79.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.