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MMsINC code: MMs02305747

Type: Neutral
Formula: C₉H₆O₇

SMILES:

Oc1cc(C(O)=O)c(C(O)=O)c(c1)C(O)=O

InChI:

InChI=1/C9H6O7/c10-3-1-4(7(11)12)6(9(15)16)5(2-3)8(13)14/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4015 kcal/mol

Physical Properties
Molecular Weight: 226.14 g/mol	logS: -0.93113	SlogP: 0.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0347878	Sterimol/B1: 2.5334	Sterimol/B2: 3.19462	Sterimol/B3: 3.82161
Sterimol/B4: 6.60559	Sterimol/L: 11.5663

Surface and Volume Properties
Accessible surface: 378.544	Positive charged surface: 210.802	Negative charged surface: 167.742	Volume: 171.5
Hydrophobic surface: 83.6528	Hydrophilic surface: 294.8912

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02305748
NCID-ZINC01669694