MMsINC Database Search


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MMsINC code: MMs00558494

Type: Neutral
Formula: C₁₆H₁₅FO₄

SMILES:

Fc1cc(ccc1)COc1c(OC)cc(cc1OC)C=O

InChI:

InChI=1/C16H15FO4/c1-19-14-7-12(9-18)8-15(20-2)16(14)21-10-11-4-3-5-13(17)6-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4886 kcal/mol

Physical Properties
Molecular Weight: 290.29 g/mol	logS: -3.60501	SlogP: 3.5008	Reactive groups: 1

Topological Properties
Globularity: 0.022941	Sterimol/B1: 2.30267	Sterimol/B2: 2.35028	Sterimol/B3: 3.02375
Sterimol/B4: 9.51316	Sterimol/L: 15.3821

Surface and Volume Properties
Accessible surface: 525.401	Positive charged surface: 356.629	Negative charged surface: 168.773	Volume: 269
Hydrophobic surface: 445.77	Hydrophilic surface: 79.631

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.