MMsINC Database Search


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MMsINC code: MMs02545708

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.591 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.54905	SlogP: 2.6083	Reactive groups: 1

Topological Properties
Globularity: 0.0300161	Sterimol/B1: 2.3681	Sterimol/B2: 2.71956	Sterimol/B3: 3.12429
Sterimol/B4: 6.59581	Sterimol/L: 16.1367

Surface and Volume Properties
Accessible surface: 505.873	Positive charged surface: 328.367	Negative charged surface: 177.505	Volume: 259.375
Hydrophobic surface: 328.584	Hydrophilic surface: 177.289

Pharmacophoric Properties
Hydrogen bond donors: 3	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.