MMsINC Database Search


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MMsINC code: MMs03493808

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1CC(c2ccc(OC)cc2O)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.524 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.33175	SlogP: 2.7683	Reactive groups: 0

Topological Properties
Globularity: 0.113233	Sterimol/B1: 2.24562	Sterimol/B2: 3.79786	Sterimol/B3: 3.85863
Sterimol/B4: 8.11795	Sterimol/L: 14.1168

Surface and Volume Properties
Accessible surface: 520.744	Positive charged surface: 368.144	Negative charged surface: 152.6	Volume: 275.375
Hydrophobic surface: 418.613	Hydrophilic surface: 102.131

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.