MMsINC Database Search


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MMsINC code: MMs01242133

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H16O6/c1-20-12-7-5-10-14(16(12)22-3)17(19)23-15(10)9-4-6-11(18)13(8-9)21-2/h4-8,15,18H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.468 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.4461	SlogP: 2.7733	Reactive groups: 0

Topological Properties
Globularity: 0.135331	Sterimol/B1: 2.20909	Sterimol/B2: 3.51269	Sterimol/B3: 4.8514
Sterimol/B4: 7.37629	Sterimol/L: 14.1135

Surface and Volume Properties
Accessible surface: 538.348	Positive charged surface: 392.991	Negative charged surface: 145.357	Volume: 286.375
Hydrophobic surface: 409.822	Hydrophilic surface: 128.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.