MMsINC Database Search


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MMsINC code: MMs01731882

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1c2c(C(=O)C(c3cc4OCCOc4cc3)=C1C)c(O)cc(O)c2

InChI:

InChI=1/C18H14O6/c1-9-16(10-2-3-13-14(6-10)23-5-4-22-13)18(21)17-12(20)7-11(19)8-15(17)24-9/h2-3,6-8,19-20H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0219 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.09114	SlogP: 2.8753	Reactive groups: 1

Topological Properties
Globularity: 0.0504023	Sterimol/B1: 2.13083	Sterimol/B2: 2.60832	Sterimol/B3: 4.25124
Sterimol/B4: 7.50967	Sterimol/L: 16.9711

Surface and Volume Properties
Accessible surface: 540.063	Positive charged surface: 355.495	Negative charged surface: 184.568	Volume: 286.625
Hydrophobic surface: 395.052	Hydrophilic surface: 145.011

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