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MMsINC code: MMs00260093

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(CC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C11H14O3/c1-3-10(11(12)13)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4511 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.434	SlogP: 2.23702	Reactive groups: 0

Topological Properties
Globularity: 0.122288	Sterimol/B1: 2.24981	Sterimol/B2: 2.31558	Sterimol/B3: 3.98025
Sterimol/B4: 5.87512	Sterimol/L: 12.6753

Surface and Volume Properties
Accessible surface: 404.042	Positive charged surface: 245.931	Negative charged surface: 158.111	Volume: 195.125
Hydrophobic surface: 284.105	Hydrophilic surface: 119.937

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

MMs00260094
ASINEX-ZINC01926752