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MMsINC code: MMs01795632

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OCCCC)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C16H18O5/c1-3-4-7-20-11-5-6-12-10(2)13(9-15(17)18)16(19)21-14(12)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0408 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.08333	SlogP: 3.0327	Reactive groups: 0

Topological Properties
Globularity: 0.0262564	Sterimol/B1: 2.8478	Sterimol/B2: 3.351	Sterimol/B3: 4.03424
Sterimol/B4: 4.46831	Sterimol/L: 18.4716

Surface and Volume Properties
Accessible surface: 532.414	Positive charged surface: 338.698	Negative charged surface: 193.716	Volume: 272.375
Hydrophobic surface: 362.953	Hydrophilic surface: 169.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01795633
IBS-ZINC02149537