MMsINC Database Search


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MMsINC code: MMs02235770

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1ccccc1C(OC)c1ccccc1C(O)=O

InChI:

InChI=1/C16H16O4/c1-19-14-10-6-5-9-13(14)15(20-2)11-7-3-4-8-12(11)16(17)18/h3-10,15H,1-2H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4781 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.28876	SlogP: 3.2247	Reactive groups: 0

Topological Properties
Globularity: 0.407009	Sterimol/B1: 2.38409	Sterimol/B2: 4.46284	Sterimol/B3: 4.8087
Sterimol/B4: 7.26781	Sterimol/L: 11.5026

Surface and Volume Properties
Accessible surface: 480.324	Positive charged surface: 330.501	Negative charged surface: 149.823	Volume: 262.875
Hydrophobic surface: 417.976	Hydrophilic surface: 62.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02235771
NCID-ZINC01577538