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MMsINC code: MMs02500468

Type: Ionized
Formula: C₁₂H₁₀O₅-2

SMILES:

O(C)c1ccc(cc1)\C=C/C(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H12O5/c1-17-9-5-2-8(3-6-9)4-7-10(11(13)14)12(15)16/h2-7,10H,1H3,(H,13,14)(H,15,16)/p-2/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9408 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.49715	SlogP: -1.1756	Reactive groups: 0

Topological Properties
Globularity: 0.11243	Sterimol/B1: 3.83449	Sterimol/B2: 3.9007	Sterimol/B3: 3.90541
Sterimol/B4: 4.30167	Sterimol/L: 13.7397

Surface and Volume Properties
Accessible surface: 438.233	Positive charged surface: 226.54	Negative charged surface: 211.692	Volume: 211.125
Hydrophobic surface: 262.733	Hydrophilic surface: 175.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02500467
NCID-ZINC05810965