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PUBCHEM-ZINC01529704

MMsINC code: MMs02813003

Type: Neutral
Formula: C₈H₆O₄

SMILES:

Oc1ccc(cc1)C(=O)C(O)=O

InChI:

InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4235 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.132 g/mol	logS: -1.32368	SlogP: 0.6595	Reactive groups: 0

Topological Properties
Globularity: 0.00538761	Sterimol/B1: 2.15851	Sterimol/B2: 2.19381	Sterimol/B3: 2.527
Sterimol/B4: 5.21304	Sterimol/L: 11.4827

Surface and Volume Properties
Accessible surface: 331.709	Positive charged surface: 174.067	Negative charged surface: 157.642	Volume: 141.5
Hydrophobic surface: 145.108	Hydrophilic surface: 186.601

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02813004
PUBCHEM-ZINC01529704