MMsINC Database Search


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MMsINC code: MMs03323270

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2c(C(=O)CC1c1c(O)cccc1O)c(O)cc(OC)c2

InChI:

InChI=1/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0179 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.50336	SlogP: 2.614	Reactive groups: 0

Topological Properties
Globularity: 0.0781712	Sterimol/B1: 2.33974	Sterimol/B2: 3.42066	Sterimol/B3: 4.06656
Sterimol/B4: 6.4627	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 509.29	Positive charged surface: 330.217	Negative charged surface: 179.073	Volume: 266.625
Hydrophobic surface: 343.883	Hydrophilic surface: 165.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.