MMsINC Database Search


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MMsINC code: MMs01352610

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(CC)c1cc(ccc1O)\C=C(/C(=O)[O-])\c1ccccc1

InChI:

InChI=1/C17H16O4/c1-2-21-16-11-12(8-9-15(16)18)10-14(17(19)20)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,19,20)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3147 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -3.91368	SlogP: 2.0814	Reactive groups: 0

Topological Properties
Globularity: 0.0721179	Sterimol/B1: 2.5768	Sterimol/B2: 3.69577	Sterimol/B3: 4.48445
Sterimol/B4: 7.6077	Sterimol/L: 15.5521

Surface and Volume Properties
Accessible surface: 536.579	Positive charged surface: 304.962	Negative charged surface: 231.616	Volume: 273.25
Hydrophobic surface: 401.798	Hydrophilic surface: 134.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01352609
ENAMINE-ZINC03289717