MMsINC Database Search


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MMsINC code: MMs02742334

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

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

InChI:

InChI=1/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.383 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.23748	SlogP: 2.1079	Reactive groups: 1

Topological Properties
Globularity: 0.0638986	Sterimol/B1: 2.08924	Sterimol/B2: 3.19103	Sterimol/B3: 3.95503
Sterimol/B4: 8.02623	Sterimol/L: 15.0085

Surface and Volume Properties
Accessible surface: 560.059	Positive charged surface: 405.482	Negative charged surface: 154.578	Volume: 292.75
Hydrophobic surface: 332.291	Hydrophilic surface: 227.768

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.