MMsINC Database Search


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MMsINC code: MMs01452184

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C19H20O6/c1-22-16-9-13(10-17(23-2)19(16)24-3)11-18(21)25-12-15(20)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.37 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -4.07847	SlogP: 2.68097	Reactive groups: 1

Topological Properties
Globularity: 0.0571766	Sterimol/B1: 2.35076	Sterimol/B2: 4.17769	Sterimol/B3: 4.18718
Sterimol/B4: 9.50823	Sterimol/L: 19.2439

Surface and Volume Properties
Accessible surface: 639.199	Positive charged surface: 464.448	Negative charged surface: 174.751	Volume: 328.125
Hydrophobic surface: 546.47	Hydrophilic surface: 92.729

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.