MMsINC Database Search


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MMsINC code: MMs03744332

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1C2c3c(OCC2(O)c2c1cc1OCOc1c2)cc(OC)cc3

InChI:

InChI=1/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.402 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.32772	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.0387267	Sterimol/B1: 2.65844	Sterimol/B2: 3.57146	Sterimol/B3: 4.05553
Sterimol/B4: 5.17724	Sterimol/L: 17.591

Surface and Volume Properties
Accessible surface: 515.591	Positive charged surface: 364.585	Negative charged surface: 151.006	Volume: 269.625
Hydrophobic surface: 399.142	Hydrophilic surface: 116.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.