MMsINC Database Search


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MMsINC code: MMs02428731

Type: Neutral
Formula: C₉H₈O₅

SMILES:

O(C)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0132 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.37406	SlogP: 1.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0125313	Sterimol/B1: 2.37444	Sterimol/B2: 2.37468	Sterimol/B3: 2.47785
Sterimol/B4: 7.5183	Sterimol/L: 10.6212

Surface and Volume Properties
Accessible surface: 379.336	Positive charged surface: 237.24	Negative charged surface: 142.095	Volume: 167.625
Hydrophobic surface: 176.074	Hydrophilic surface: 203.262

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02428732
NCID-ZINC05018347