MMsINC Database Search


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MMsINC code: MMs02361097

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

Oc1cc(ccc1O)C(OCCO)=O

InChI:

InChI=1/C9H10O5/c10-3-4-14-9(13)6-1-2-7(11)8(12)5-6/h1-2,5,10-12H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8914 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -0.84017	SlogP: 0.2469	Reactive groups: 0

Topological Properties
Globularity: 0.0231368	Sterimol/B1: 2.62725	Sterimol/B2: 2.67875	Sterimol/B3: 3.09826
Sterimol/B4: 4.91741	Sterimol/L: 12.8419

Surface and Volume Properties
Accessible surface: 402.078	Positive charged surface: 270.084	Negative charged surface: 131.994	Volume: 174
Hydrophobic surface: 217.862	Hydrophilic surface: 184.216

Pharmacophoric Properties
Hydrogen bond donors: 3	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.