MMsINC Database Search


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MMsINC code: MMs02345469

Type: Ionized
Formula: C₁₃H₁₁O₆-

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17)/p-1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2422 kcal/mol

Physical Properties
Molecular Weight: 263.225 g/mol	logS: -2.82759	SlogP: 0.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0418339	Sterimol/B1: 2.36762	Sterimol/B2: 3.28008	Sterimol/B3: 3.74982
Sterimol/B4: 7.05353	Sterimol/L: 14.7758

Surface and Volume Properties
Accessible surface: 492.034	Positive charged surface: 233.564	Negative charged surface: 258.47	Volume: 237.125
Hydrophobic surface: 301.499	Hydrophilic surface: 190.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02345468
NCID-ZINC01720456