MMsINC Database Search


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MMsINC code: MMs03483257

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1OC)c(O)cc(O)c2

InChI:

InChI=1/C16H14O6/c1-21-13-5-8(17)2-3-10(13)14-7-12(20)16-11(19)4-9(18)6-15(16)22-14/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)=75.9085 kcal/mol

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

Topological Properties
Globularity: 0.0784683	Sterimol/B1: 2.27916	Sterimol/B2: 2.47366	Sterimol/B3: 4.77289
Sterimol/B4: 7.05192	Sterimol/L: 14.5157

Surface and Volume Properties
Accessible surface: 515.001	Positive charged surface: 340.43	Negative charged surface: 174.571	Volume: 265.75
Hydrophobic surface: 328.346	Hydrophilic surface: 186.655

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.