MMsINC Database Search


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MMsINC code: MMs03399198

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

O(CCO)c1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C16H26O2/c1-4-5-6-11-16(2,3)14-7-9-15(10-8-14)18-13-12-17/h7-10,17H,4-6,11-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.876 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -5.31318	SlogP: 3.9156	Reactive groups: 0

Topological Properties
Globularity: 0.0420706	Sterimol/B1: 2.07541	Sterimol/B2: 3.58358	Sterimol/B3: 3.66358
Sterimol/B4: 6.54449	Sterimol/L: 18.1521

Surface and Volume Properties
Accessible surface: 544.961	Positive charged surface: 399.256	Negative charged surface: 145.706	Volume: 279.375
Hydrophobic surface: 428.38	Hydrophilic surface: 116.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.