MMsINC Database Search


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MMsINC code: MMs01447378

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C19H22O6/c1-13-5-7-14(8-6-13)24-9-10-25-19(20)15-11-17(22-3)18(23-4)12-16(15)21-2/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.987 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.23639	SlogP: 3.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0344192	Sterimol/B1: 3.29722	Sterimol/B2: 3.58405	Sterimol/B3: 4.61195
Sterimol/B4: 6.21161	Sterimol/L: 18.7231

Surface and Volume Properties
Accessible surface: 654.647	Positive charged surface: 497.593	Negative charged surface: 157.054	Volume: 333.75
Hydrophobic surface: 595.829	Hydrophilic surface: 58.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.