MMsINC Database Search


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MMsINC code: MMs02599922

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(CC(OC(C(=O)c1ccccc1)C)=O)c1ccccc1OCC

InChI:

InChI=1/C19H20O5/c1-3-22-16-11-7-8-12-17(16)23-13-18(20)24-14(2)19(21)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4238 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.64748	SlogP: 3.2787	Reactive groups: 1

Topological Properties
Globularity: 0.035066	Sterimol/B1: 2.07442	Sterimol/B2: 3.02998	Sterimol/B3: 4.26688
Sterimol/B4: 8.93005	Sterimol/L: 18.104

Surface and Volume Properties
Accessible surface: 628.424	Positive charged surface: 379.268	Negative charged surface: 249.155	Volume: 321.625
Hydrophobic surface: 503.285	Hydrophilic surface: 125.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.