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MMsINC code: MMs02367718

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(CCOc1ccc(cc1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16O4/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.822 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.7233	SlogP: 3.15102	Reactive groups: 0

Topological Properties
Globularity: 0.0277917	Sterimol/B1: 2.93175	Sterimol/B2: 3.14687	Sterimol/B3: 3.24339
Sterimol/B4: 4.1187	Sterimol/L: 18.7669

Surface and Volume Properties
Accessible surface: 539.953	Positive charged surface: 325.937	Negative charged surface: 214.017	Volume: 264.375
Hydrophobic surface: 432.419	Hydrophilic surface: 107.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02367719
NCID-ZINC01761769