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MMsINC code: MMs02671308

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C(=O)C1CCCCC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H18O4/c1-10-6-8-11(9-7-10)19-15(18)13-5-3-2-4-12(13)14(16)17/h6-9,12-13H,2-5H2,1H3,(H,16,17)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5197 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.29658	SlogP: 2.79142	Reactive groups: 0

Topological Properties
Globularity: 0.129506	Sterimol/B1: 2.73693	Sterimol/B2: 4.38369	Sterimol/B3: 4.53343
Sterimol/B4: 5.216	Sterimol/L: 13.3661

Surface and Volume Properties
Accessible surface: 482.719	Positive charged surface: 316.335	Negative charged surface: 166.383	Volume: 251.875
Hydrophobic surface: 387.029	Hydrophilic surface: 95.69

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

MMs02671309
PUBCHEM-ZINC00389189