MMsINC Database Search


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MMsINC code: MMs02377604

Type: Neutral
Formula: C₉H₆O₅

SMILES:

OC(=O)c1cc(ccc1C(O)=O)C=O

InChI:

InChI=1/C9H6O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2674 kcal/mol

Physical Properties
Molecular Weight: 194.142 g/mol	logS: -1.32979	SlogP: 0.8955	Reactive groups: 1

Topological Properties
Globularity: 0.0205064	Sterimol/B1: 2.39134	Sterimol/B2: 2.80156	Sterimol/B3: 2.88448
Sterimol/B4: 6.17928	Sterimol/L: 10.8352

Surface and Volume Properties
Accessible surface: 353.991	Positive charged surface: 196.785	Negative charged surface: 157.206	Volume: 160.875
Hydrophobic surface: 123.418	Hydrophilic surface: 230.573

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

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Ions/Tautomers related molecules

MMs02377605
NCID-ZINC02022137