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MMsINC code: MMs00701284

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2cc(O)c(cc2C=C(C(O)=O)C1=O)CCCCCC

InChI:

InChI=1/C16H18O5/c1-2-3-4-5-6-10-7-11-8-12(15(18)19)16(20)21-14(11)9-13(10)17/h7-9,17H,2-6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.772 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -5.15105	SlogP: 2.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0522768	Sterimol/B1: 2.56395	Sterimol/B2: 3.49047	Sterimol/B3: 4.63867
Sterimol/B4: 5.80133	Sterimol/L: 18.1211

Surface and Volume Properties
Accessible surface: 542.289	Positive charged surface: 351.09	Negative charged surface: 191.199	Volume: 275
Hydrophobic surface: 327.308	Hydrophilic surface: 214.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00701285
CHEMBRIDGE-ZINC02066814