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MMsINC code: MMs02501939

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

o1c2c3c(C(CCc3c(OC)cc2)CCC(O)=O)c1C(O)=O

InChI:

InChI=1/C16H16O6/c1-21-10-5-6-11-14-9(10)4-2-8(3-7-12(17)18)13(14)15(22-11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H,19,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4807 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -3.69112	SlogP: 3.03417	Reactive groups: 0

Topological Properties
Globularity: 0.041439	Sterimol/B1: 2.58842	Sterimol/B2: 2.63819	Sterimol/B3: 3.46661
Sterimol/B4: 6.39064	Sterimol/L: 15.1533

Surface and Volume Properties
Accessible surface: 506.805	Positive charged surface: 335.048	Negative charged surface: 167.834	Volume: 268.875
Hydrophobic surface: 305.12	Hydrophilic surface: 201.685

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02501940
NCID-ZINC05813044