MMsINC Database Search


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MMsINC code: MMs03090588

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

Oc1c(O)c(O)ccc1C(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.919 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.15376	SlogP: 2.1107	Reactive groups: 1

Topological Properties
Globularity: 0.00540217	Sterimol/B1: 2.23293	Sterimol/B2: 2.35935	Sterimol/B3: 3.37661
Sterimol/B4: 5.10201	Sterimol/L: 15.7882

Surface and Volume Properties
Accessible surface: 509.437	Positive charged surface: 289.283	Negative charged surface: 220.154	Volume: 252
Hydrophobic surface: 248.085	Hydrophilic surface: 261.352

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.