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MMsINC code: MMs00712377

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CCC)c1ccc(cc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16O3/c1-2-11-19-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9998 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.36002	SlogP: 3.8406	Reactive groups: 0

Topological Properties
Globularity: 0.00674776	Sterimol/B1: 2.37557	Sterimol/B2: 2.37731	Sterimol/B3: 3.11205
Sterimol/B4: 5.23698	Sterimol/L: 18.5881

Surface and Volume Properties
Accessible surface: 513.735	Positive charged surface: 288.919	Negative charged surface: 213.745	Volume: 255.375
Hydrophobic surface: 387.918	Hydrophilic surface: 125.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00712378
CHEMBRIDGE-ZINC02569863