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MMsINC code: MMs00265378

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OC(C(O)=O)C)cc(c2)C

InChI:

InChI=1/C16H16O5/c1-8-6-12(20-9(2)15(17)18)14-10-4-3-5-11(10)16(19)21-13(14)7-8/h6-7,9H,3-5H2,1-2H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0203 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -4.37888	SlogP: 2.70342	Reactive groups: 0

Topological Properties
Globularity: 0.074221	Sterimol/B1: 2.4098	Sterimol/B2: 2.60372	Sterimol/B3: 3.5002
Sterimol/B4: 9.22502	Sterimol/L: 11.6832

Surface and Volume Properties
Accessible surface: 494.835	Positive charged surface: 314.131	Negative charged surface: 180.704	Volume: 262.375
Hydrophobic surface: 328.89	Hydrophilic surface: 165.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00265379
ASINEX-ZINC02210477