MMsINC Database Search


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MMsINC code: MMs00043992

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O(C(=O)c1ccccc1C=O)C

InChI:

InChI=1/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8774 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.77272	SlogP: 1.2857	Reactive groups: 1

Topological Properties
Globularity: 0.0134293	Sterimol/B1: 2.3157	Sterimol/B2: 2.42585	Sterimol/B3: 3.94071
Sterimol/B4: 5.27965	Sterimol/L: 11.1176

Surface and Volume Properties
Accessible surface: 353.735	Positive charged surface: 230.977	Negative charged surface: 122.758	Volume: 156.75
Hydrophobic surface: 261.531	Hydrophilic surface: 92.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.