MMsINC Database Search


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MMsINC code: MMs01902619

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

O(C)c1c(C(=O)[O-])c(ccc1OC)\C=C\C(=O)C1CC1

InChI:

InChI=1/C15H16O5/c1-19-12-8-6-10(5-7-11(16)9-3-4-9)13(15(17)18)14(12)20-2/h5-9H,3-4H2,1-2H3,(H,17,18)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.531 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -2.83508	SlogP: 1.0596	Reactive groups: 1

Topological Properties
Globularity: 0.0524095	Sterimol/B1: 2.65956	Sterimol/B2: 3.16046	Sterimol/B3: 3.95195
Sterimol/B4: 6.32978	Sterimol/L: 15.8544

Surface and Volume Properties
Accessible surface: 504.938	Positive charged surface: 325.831	Negative charged surface: 179.107	Volume: 259.875
Hydrophobic surface: 362.127	Hydrophilic surface: 142.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01902618
IBS-ZINC04863036