MMsINC Database Search


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MMsINC code: MMs01797406

Type: Ionized
Formula: C₁₂H₁₀O₅-2

SMILES:

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

InChI:

InChI=1/C12H12O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/p-2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4328 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.31873	SlogP: -1.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0741542	Sterimol/B1: 3.22608	Sterimol/B2: 3.22771	Sterimol/B3: 4.10645
Sterimol/B4: 5.03881	Sterimol/L: 13.9507

Surface and Volume Properties
Accessible surface: 434.412	Positive charged surface: 230.2	Negative charged surface: 204.212	Volume: 213
Hydrophobic surface: 260.251	Hydrophilic surface: 174.161

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:

MMs01797405
IBS-ZINC02159727