MMsINC Database Search


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MMsINC code: MMs02092051

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.815 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.11764	SlogP: 2.5153	Reactive groups: 1

Topological Properties
Globularity: 0.0428005	Sterimol/B1: 2.24501	Sterimol/B2: 2.62583	Sterimol/B3: 3.56843
Sterimol/B4: 7.15395	Sterimol/L: 14.8183

Surface and Volume Properties
Accessible surface: 507.668	Positive charged surface: 308.598	Negative charged surface: 199.07	Volume: 257
Hydrophobic surface: 283.664	Hydrophilic surface: 224.004

Pharmacophoric Properties
Hydrogen bond donors: 4	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.