MMsINC Database Search


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MMsINC code: MMs02340275

Type: Neutral
Formula: C₉H₈O₄

SMILES:

Oc1c(C=O)c(O)ccc1C(=O)C

InChI:

InChI=1/C9H8O4/c1-5(11)6-2-3-8(12)7(4-10)9(6)13/h2-4,12-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3669 kcal/mol

Physical Properties
Molecular Weight: 180.159 g/mol	logS: -0.97936	SlogP: 1.1129	Reactive groups: 1

Topological Properties
Globularity: 0.0224447	Sterimol/B1: 2.32042	Sterimol/B2: 2.42332	Sterimol/B3: 4.22245
Sterimol/B4: 4.22976	Sterimol/L: 11.3962

Surface and Volume Properties
Accessible surface: 348.105	Positive charged surface: 213.182	Negative charged surface: 134.923	Volume: 158.625
Hydrophobic surface: 181.172	Hydrophilic surface: 166.933

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