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MMsINC code: MMs02283684

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1C(C)(C1C(O)=O)c1ccccc1

InChI:

InChI=1/C10H10O3/c1-10(8(13-10)9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1233 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.97297	SlogP: 1.6967	Reactive groups: 1

Topological Properties
Globularity: 0.0940352	Sterimol/B1: 2.20142	Sterimol/B2: 2.36605	Sterimol/B3: 4.11926
Sterimol/B4: 5.41936	Sterimol/L: 11.6651

Surface and Volume Properties
Accessible surface: 370.686	Positive charged surface: 197.651	Negative charged surface: 173.035	Volume: 169.75
Hydrophobic surface: 258.743	Hydrophilic surface: 111.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02283685
NCID-ZINC01641686