MMsINC Database Search


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MMsINC code: MMs02326340

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

O(CCO)c1cc(ccc1CC(C)C)CC(C)C

InChI:

InChI=1/C16H26O2/c1-12(2)9-14-5-6-15(10-13(3)4)16(11-14)18-8-7-17/h5-6,11-13,17H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9438 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -4.95843	SlogP: 3.45464	Reactive groups: 0

Topological Properties
Globularity: 0.116902	Sterimol/B1: 2.47637	Sterimol/B2: 4.73016	Sterimol/B3: 5.31525
Sterimol/B4: 5.77003	Sterimol/L: 13.7666

Surface and Volume Properties
Accessible surface: 530.089	Positive charged surface: 390.957	Negative charged surface: 139.132	Volume: 282.875
Hydrophobic surface: 401.552	Hydrophilic surface: 128.537

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.