MMsINC Database Search


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MMsINC code: MMs02808841

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)CC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H16O2/c1-18-16(17)12-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8627 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.35246	SlogP: 3.3816	Reactive groups: 1

Topological Properties
Globularity: 0.223689	Sterimol/B1: 2.17283	Sterimol/B2: 3.61157	Sterimol/B3: 4.00446
Sterimol/B4: 8.17061	Sterimol/L: 13.277

Surface and Volume Properties
Accessible surface: 476.174	Positive charged surface: 307.38	Negative charged surface: 168.795	Volume: 247.125
Hydrophobic surface: 445.518	Hydrophilic surface: 30.656

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.