MMsINC Database Search


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MMsINC code: MMs01740940

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1CCOCCOc2c(OCC1)cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C19H20O5/c20-19(15-4-2-1-3-5-15)16-6-7-17-18(14-16)24-13-11-22-9-8-21-10-12-23-17/h1-7,14H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.989 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.99257	SlogP: 2.722	Reactive groups: 0

Topological Properties
Globularity: 0.0628314	Sterimol/B1: 2.82009	Sterimol/B2: 2.88549	Sterimol/B3: 4.02964
Sterimol/B4: 7.25966	Sterimol/L: 15.7128

Surface and Volume Properties
Accessible surface: 558.583	Positive charged surface: 382.185	Negative charged surface: 176.398	Volume: 312.125
Hydrophobic surface: 492.966	Hydrophilic surface: 65.617

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.