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MMsINC code: MMs00597539

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1249 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.42965	SlogP: 3.14001	Reactive groups: 0

Topological Properties
Globularity: 0.115789	Sterimol/B1: 2.15937	Sterimol/B2: 3.27732	Sterimol/B3: 4.92901
Sterimol/B4: 5.96875	Sterimol/L: 14.6592

Surface and Volume Properties
Accessible surface: 485.5	Positive charged surface: 293.848	Negative charged surface: 191.653	Volume: 252.5
Hydrophobic surface: 388.899	Hydrophilic surface: 96.601

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: no related molecules available.