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MMsINC code: MMs02662221

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-3-9(2)10-6-4-5-7-11(10)15-8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7484 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.13723	SlogP: 2.6635	Reactive groups: 0

Topological Properties
Globularity: 0.121801	Sterimol/B1: 2.44931	Sterimol/B2: 2.54418	Sterimol/B3: 4.67722
Sterimol/B4: 7.62588	Sterimol/L: 11.7399

Surface and Volume Properties
Accessible surface: 441.597	Positive charged surface: 279.373	Negative charged surface: 162.224	Volume: 212.5
Hydrophobic surface: 294.933	Hydrophilic surface: 146.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02662222
PUBCHEM-ZINC00359098