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MMsINC code: MMs03147337

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1C(CC2=C(C1C)C(=O)c1c(C2)cccc1O)CC(O)=O

InChI:

InChI=1/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1084 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.72853	SlogP: 2.07967	Reactive groups: 1

Topological Properties
Globularity: 0.0509556	Sterimol/B1: 2.15513	Sterimol/B2: 2.33104	Sterimol/B3: 3.6572
Sterimol/B4: 6.48089	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 488.458	Positive charged surface: 315.825	Negative charged surface: 172.632	Volume: 260.5
Hydrophobic surface: 296.741	Hydrophilic surface: 191.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03147338
PUBCHEM-ZINC04654758