MMsINC Database Search


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MMsINC code: MMs03166773

Type: Neutral
Formula: C₇H₆O₅

SMILES:

o1ccc(C(O)=O)c1CC(O)=O

InChI:

InChI=1/C7H6O5/c8-6(9)3-5-4(7(10)11)1-2-12-5/h1-2H,3H2,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.62945 kcal/mol

Physical Properties
Molecular Weight: 170.12 g/mol	logS: -1.13672	SlogP: 0.60487	Reactive groups: 0

Topological Properties
Globularity: 0.118908	Sterimol/B1: 3.01553	Sterimol/B2: 3.1936	Sterimol/B3: 3.63485
Sterimol/B4: 5.30612	Sterimol/L: 10.008

Surface and Volume Properties
Accessible surface: 332.254	Positive charged surface: 172.875	Negative charged surface: 159.378	Volume: 139.25
Hydrophobic surface: 141.455	Hydrophilic surface: 190.799

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs03166774
PUBCHEM-ZINC04759560