MMsINC Database Search


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MMsINC code: MMs01802467

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O\1c2c(ccc(OCC(=O)C)c2)C(=O)/C/1=C\c1ccccc1OCC

InChI:

InChI=1/C20H18O5/c1-3-23-17-7-5-4-6-14(17)10-19-20(22)16-9-8-15(11-18(16)25-19)24-12-13(2)21/h4-11H,3,12H2,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.546 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.31517	SlogP: 3.6693	Reactive groups: 1

Topological Properties
Globularity: 0.0249923	Sterimol/B1: 1.969	Sterimol/B2: 2.40942	Sterimol/B3: 3.78091
Sterimol/B4: 8.39032	Sterimol/L: 19.3799

Surface and Volume Properties
Accessible surface: 625.128	Positive charged surface: 387.581	Negative charged surface: 237.547	Volume: 321.25
Hydrophobic surface: 523.407	Hydrophilic surface: 101.721

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