MMsINC Database Search


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MMsINC code: MMs02791690

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-3-12-8-10-13(11-9-12)14-6-4-5-7-15(14)16(17)18-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0844 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -5.18213	SlogP: 3.70257	Reactive groups: 0

Topological Properties
Globularity: 0.0700559	Sterimol/B1: 2.51902	Sterimol/B2: 3.96072	Sterimol/B3: 5.4275
Sterimol/B4: 5.55931	Sterimol/L: 14.0595

Surface and Volume Properties
Accessible surface: 491.185	Positive charged surface: 328.241	Negative charged surface: 160.222	Volume: 249.75
Hydrophobic surface: 447.269	Hydrophilic surface: 43.916

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.