MMsINC Database Search


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MMsINC code: MMs02342461

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)c(OC)cc1)c(O)cc(O)c2

InChI:

InChI=1/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.947 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.92535	SlogP: 2.7312	Reactive groups: 1

Topological Properties
Globularity: 0.0082237	Sterimol/B1: 2.39448	Sterimol/B2: 2.5087	Sterimol/B3: 3.98527
Sterimol/B4: 6.84995	Sterimol/L: 16.3977

Surface and Volume Properties
Accessible surface: 540.896	Positive charged surface: 370.9	Negative charged surface: 169.997	Volume: 277.5
Hydrophobic surface: 390.968	Hydrophilic surface: 149.928

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.