MMsINC Database Search


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MMsINC code: MMs03128888

Type: Ionized
Formula: C₁₇H₁₃O₅-

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C17H14O5/c1-22-13-6-2-11(3-7-13)4-8-15(18)12-5-9-16(19)14(10-12)17(20)21/h2-10,19H,1H3,(H,20,21)/p-1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6611 kcal/mol

Physical Properties
Molecular Weight: 297.286 g/mol	logS: -3.88179	SlogP: 1.6604	Reactive groups: 1

Topological Properties
Globularity: 0.0180921	Sterimol/B1: 2.40054	Sterimol/B2: 3.07186	Sterimol/B3: 3.28911
Sterimol/B4: 5.76953	Sterimol/L: 18.3266

Surface and Volume Properties
Accessible surface: 534.749	Positive charged surface: 286.128	Negative charged surface: 248.621	Volume: 274.125
Hydrophobic surface: 374.956	Hydrophilic surface: 159.793

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

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Parent related molecule:

MMs03128887
PUBCHEM-ZINC04528977