MMsINC Database Search


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MMsINC code: MMs01799500

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

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

InChI:

InChI=1/C10H10O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/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)=80.3565 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -2.04684	SlogP: -0.3636	Reactive groups: 0

Topological Properties
Globularity: 0.0332353	Sterimol/B1: 2.24392	Sterimol/B2: 2.52474	Sterimol/B3: 2.85487
Sterimol/B4: 7.2033	Sterimol/L: 12.5756

Surface and Volume Properties
Accessible surface: 398.55	Positive charged surface: 251.7	Negative charged surface: 146.85	Volume: 185.25
Hydrophobic surface: 257.477	Hydrophilic surface: 141.073

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01799499
IBS-ZINC02197925