MMsINC Database Search


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MMsINC code: MMs02361654

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(CCCOc1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H16O4/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0135 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.45115	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.00582274	Sterimol/B1: 2.37371	Sterimol/B2: 2.37808	Sterimol/B3: 3.81314
Sterimol/B4: 4.52798	Sterimol/L: 19.1737

Surface and Volume Properties
Accessible surface: 543.738	Positive charged surface: 321.566	Negative charged surface: 222.171	Volume: 266.25
Hydrophobic surface: 434.498	Hydrophilic surface: 109.24

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

MMs02361655
NCID-ZINC01749236