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MMsINC code: MMs03503480

Type: Neutral
Formula: C₁₉H₂₆O₆

SMILES:

O1C(CCC(CCCCCCc2c(C1=O)c(O)cc(O)c2)C(O)=O)C

InChI:

InChI=1/C19H26O6/c1-12-8-9-13(18(22)23)6-4-2-3-5-7-14-10-15(20)11-16(21)17(14)19(24)25-12/h10-13,20-21H,2-9H2,1H3,(H,22,23)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6566 kcal/mol

Physical Properties
Molecular Weight: 350.411 g/mol	logS: -4.28575	SlogP: 3.63067	Reactive groups: 0

Topological Properties
Globularity: 0.122037	Sterimol/B1: 2.14981	Sterimol/B2: 3.05393	Sterimol/B3: 4.50432
Sterimol/B4: 9.75285	Sterimol/L: 14.4159

Surface and Volume Properties
Accessible surface: 550.217	Positive charged surface: 390.696	Negative charged surface: 159.521	Volume: 332.125
Hydrophobic surface: 360.172	Hydrophilic surface: 190.045

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03503481
PUBCHEM-ZINC06030964