MMsINC Database Search


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MMsINC code: MMs02792084

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1-c1ccccc1CC)C

InChI:

InChI=1/C16H16O2/c1-3-12-8-4-5-9-13(12)14-10-6-7-11-15(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)=87.047 kcal/mol

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

Topological Properties
Globularity: 0.416893	Sterimol/B1: 2.38087	Sterimol/B2: 4.78138	Sterimol/B3: 6.29095
Sterimol/B4: 6.8636	Sterimol/L: 11.5532

Surface and Volume Properties
Accessible surface: 462.166	Positive charged surface: 311.7	Negative charged surface: 149.108	Volume: 249
Hydrophobic surface: 424.529	Hydrophilic surface: 37.637

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.