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PUBCHEM-ZINC06863475

MMsINC code: MMs03881712

Type: Neutral
Formula: C₅H₄O₄

SMILES:

o1c(ccc1O)C(O)=O

InChI:

InChI=1/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.083 g/mol	logS: -1.05516	SlogP: 0.6834	Reactive groups: 0

Topological Properties
Globularity: 0.00867051	Sterimol/B1: 2.097	Sterimol/B2: 2.29136	Sterimol/B3: 2.49336
Sterimol/B4: 4.28892	Sterimol/L: 9.2973

Surface and Volume Properties
Accessible surface: 279.259	Positive charged surface: 149.749	Negative charged surface: 129.509	Volume: 102.875
Hydrophobic surface: 92.1029	Hydrophilic surface: 187.1561

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

MMs03881713
PUBCHEM-ZINC06863475