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MMsINC code: MMs03344352

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(c1ccc(cc1)C(CC(O)=O)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-12(11-16(17)18)13-7-9-15(10-8-13)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9062 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.5956	SlogP: 4.0571	Reactive groups: 0

Topological Properties
Globularity: 0.0850933	Sterimol/B1: 2.1652	Sterimol/B2: 2.40915	Sterimol/B3: 4.90279
Sterimol/B4: 5.4182	Sterimol/L: 15.9168

Surface and Volume Properties
Accessible surface: 494.729	Positive charged surface: 292.133	Negative charged surface: 202.596	Volume: 254.875
Hydrophobic surface: 386.001	Hydrophilic surface: 108.728

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

MMs03344353
PUBCHEM-ZINC05676632