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ASINEX-ZINC00327584

MMsINC code: MMs00119184

Type: Neutral
Formula: C₆H₆O₄

SMILES:

o1c(ccc1CO)C(O)=O

InChI:

InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.11 g/mol	logS: -1.02979	SlogP: 0.7365	Reactive groups: 0

Topological Properties
Globularity: 0.0388186	Sterimol/B1: 2.3511	Sterimol/B2: 2.43777	Sterimol/B3: 2.79764
Sterimol/B4: 4.73317	Sterimol/L: 10.3581

Surface and Volume Properties
Accessible surface: 313.862	Positive charged surface: 185.593	Negative charged surface: 128.269	Volume: 122.5
Hydrophobic surface: 135.142	Hydrophilic surface: 178.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00119185
ASINEX-ZINC00327584