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MMsINC code: MMs02694641

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

o1cccc1\C=C\C(Oc1ccccc1C(C)C)=O

InChI:

InChI=1/C16H16O3/c1-12(2)14-7-3-4-8-15(14)19-16(17)10-9-13-6-5-11-18-13/h3-12H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1917 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.94724	SlogP: 4.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0818378	Sterimol/B1: 2.47703	Sterimol/B2: 2.48473	Sterimol/B3: 4.70218
Sterimol/B4: 7.25007	Sterimol/L: 15.7113

Surface and Volume Properties
Accessible surface: 508.799	Positive charged surface: 278.981	Negative charged surface: 229.818	Volume: 258.875
Hydrophobic surface: 435.382	Hydrophilic surface: 73.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.