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MMsINC code: MMs02851586

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.348 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.55912	SlogP: 3.9318	Reactive groups: 0

Topological Properties
Globularity: 0.075412	Sterimol/B1: 2.37362	Sterimol/B2: 3.81015	Sterimol/B3: 3.91237
Sterimol/B4: 5.76694	Sterimol/L: 15.1484

Surface and Volume Properties
Accessible surface: 475.951	Positive charged surface: 257.92	Negative charged surface: 206.136	Volume: 247.875
Hydrophobic surface: 375.563	Hydrophilic surface: 100.388

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

MMs02851587
PUBCHEM-ZINC02015169