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MMsINC code: MMs03507689

Type: Ionized
Formula: C₁₉H₂₅O₆-

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)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6662 kcal/mol

Physical Properties
Molecular Weight: 349.403 g/mol	logS: -4.5462	SlogP: 2.29597	Reactive groups: 0

Topological Properties
Globularity: 0.100765	Sterimol/B1: 2.24369	Sterimol/B2: 2.59994	Sterimol/B3: 4.50236
Sterimol/B4: 9.39758	Sterimol/L: 14.8364

Surface and Volume Properties
Accessible surface: 547.215	Positive charged surface: 345.874	Negative charged surface: 201.341	Volume: 334.5
Hydrophobic surface: 359.177	Hydrophilic surface: 188.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03507688
PUBCHEM-ZINC06037631