MMsINC Database Search


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MMsINC code: MMs00745362

Type: Neutral
Formula: C₁₆H₁₅FO₄

SMILES:

Fc1ccc(OCCOc2ccc(cc2OC)C=O)cc1

InChI:

InChI=1/C16H15FO4/c1-19-16-10-12(11-18)2-7-15(16)21-9-8-20-14-5-3-13(17)4-6-14/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)=85.7796 kcal/mol

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

Topological Properties
Globularity: 0.0465977	Sterimol/B1: 2.3647	Sterimol/B2: 2.42194	Sterimol/B3: 4.28373
Sterimol/B4: 7.19689	Sterimol/L: 17.3003

Surface and Volume Properties
Accessible surface: 549.595	Positive charged surface: 354.197	Negative charged surface: 195.398	Volume: 269.375
Hydrophobic surface: 470.227	Hydrophilic surface: 79.368

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.