MMsINC Database Search


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MMsINC code: MMs03398476

Type: Ionized
Formula: C₁₇H₁₉O₅-

SMILES:

O(C)c1cc(cc(O)c1C(=O)\C=C\C=C\CCC)CC(=O)[O-]

InChI:

InChI=1/C17H20O5/c1-3-4-5-6-7-8-13(18)17-14(19)9-12(11-16(20)21)10-15(17)22-2/h5-10,19H,3-4,11H2,1-2H3,(H,20,21)/p-1/b6-5+,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3717 kcal/mol

Physical Properties
Molecular Weight: 303.334 g/mol	logS: -4.65933	SlogP: 1.78837	Reactive groups: 1

Topological Properties
Globularity: 0.0232505	Sterimol/B1: 3.00719	Sterimol/B2: 3.07727	Sterimol/B3: 3.79189
Sterimol/B4: 5.9629	Sterimol/L: 18.9074

Surface and Volume Properties
Accessible surface: 589.019	Positive charged surface: 368.017	Negative charged surface: 221.002	Volume: 296.125
Hydrophobic surface: 409.336	Hydrophilic surface: 179.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03398475
PUBCHEM-ZINC05819371