MMsINC Database Search


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MMsINC code: MMs02356693

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.438 kcal/mol

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

Topological Properties
Globularity: 0.00655619	Sterimol/B1: 2.37638	Sterimol/B2: 2.38191	Sterimol/B3: 4.77145
Sterimol/B4: 5.07906	Sterimol/L: 17.8095

Surface and Volume Properties
Accessible surface: 541.595	Positive charged surface: 368.93	Negative charged surface: 172.665	Volume: 280.375
Hydrophobic surface: 391.439	Hydrophilic surface: 150.156

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.