MMsINC Database Search


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MMsINC code: MMs02997531

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

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

InChI:

InChI=1/C9H10O3/c1-5-3-4-7(11)8(6(2)10)9(5)12/h3-4,11-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3491 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.13372	SlogP: 1.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0888378	Sterimol/B1: 2.86867	Sterimol/B2: 3.03056	Sterimol/B3: 3.41983
Sterimol/B4: 5.56955	Sterimol/L: 10.5871

Surface and Volume Properties
Accessible surface: 354.453	Positive charged surface: 211.677	Negative charged surface: 142.775	Volume: 158.125
Hydrophobic surface: 240.456	Hydrophilic surface: 113.997

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