MMsINC Database Search


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MMsINC code: MMs02371536

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1C=C(c2ccc(OC)c(OC)c2O)C(=O)c2c1cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.859 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.63614	SlogP: 2.7312	Reactive groups: 1

Topological Properties
Globularity: 0.0438962	Sterimol/B1: 2.40847	Sterimol/B2: 2.51579	Sterimol/B3: 3.7367
Sterimol/B4: 6.53452	Sterimol/L: 16.9646

Surface and Volume Properties
Accessible surface: 533.482	Positive charged surface: 355.117	Negative charged surface: 178.365	Volume: 279.75
Hydrophobic surface: 412.951	Hydrophilic surface: 120.531

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.