MMsINC Database Search


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MMsINC code: MMs03483091

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(OC)cc(O)c2

InChI:

InChI=1/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1211 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.86531	SlogP: 2.9084	Reactive groups: 0

Topological Properties
Globularity: 0.0508451	Sterimol/B1: 2.93233	Sterimol/B2: 2.96541	Sterimol/B3: 3.75904
Sterimol/B4: 6.44371	Sterimol/L: 15.5024

Surface and Volume Properties
Accessible surface: 513.809	Positive charged surface: 338.699	Negative charged surface: 175.11	Volume: 259.5
Hydrophobic surface: 366.491	Hydrophilic surface: 147.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.