MMsINC Database Search


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MMsINC code: MMs02262083

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

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

InChI:

InChI=1/C10H10O5/c1-6(11)15-9-5-7(10(12)13)3-4-8(9)14-2/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5815 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -2.01863	SlogP: -0.016	Reactive groups: 0

Topological Properties
Globularity: 0.0495197	Sterimol/B1: 2.46969	Sterimol/B2: 3.21235	Sterimol/B3: 3.35786
Sterimol/B4: 6.69681	Sterimol/L: 12.0458

Surface and Volume Properties
Accessible surface: 411.131	Positive charged surface: 230.823	Negative charged surface: 180.308	Volume: 186.125
Hydrophobic surface: 274.265	Hydrophilic surface: 136.866

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:

MMs02262082
NCID-ZINC01611432