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IBS-ZINC00221512

MMsINC code: MMs01732832

Type: Neutral
Formula: C₆H₆O₄

SMILES:

o1cccc1C(O)C(O)=O

InChI:

InChI=1/C6H6O4/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.11 g/mol	logS: -0.90331	SlogP: 0.4931	Reactive groups: 0

Topological Properties
Globularity: 0.183878	Sterimol/B1: 2.76019	Sterimol/B2: 2.80147	Sterimol/B3: 3.13556
Sterimol/B4: 4.08707	Sterimol/L: 9.30016

Surface and Volume Properties
Accessible surface: 305.434	Positive charged surface: 153.087	Negative charged surface: 152.347	Volume: 122.25
Hydrophobic surface: 156.612	Hydrophilic surface: 148.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01732833
IBS-ZINC00221512