MMsINC Database Search


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MMsINC code: MMs03451450

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.26098 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.4311	SlogP: 2.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0724858	Sterimol/B1: 2.76132	Sterimol/B2: 3.18203	Sterimol/B3: 3.61748
Sterimol/B4: 3.61782	Sterimol/L: 11.8864

Surface and Volume Properties
Accessible surface: 343.966	Positive charged surface: 189.816	Negative charged surface: 154.15	Volume: 143.875
Hydrophobic surface: 220.701	Hydrophilic surface: 123.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.