MMsINC Database Search


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MMsINC code: MMs03026662

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

OC(=O)C(CC)C=1CCC(CC=1)C1CCCCC1

InChI:

InChI=1/C16H26O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h10,12-13,15H,2-9,11H2,1H3,(H,17,18)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7893 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -5.26	SlogP: 4.404	Reactive groups: 0

Topological Properties
Globularity: 0.0922171	Sterimol/B1: 2.54988	Sterimol/B2: 3.59259	Sterimol/B3: 3.97527
Sterimol/B4: 5.58707	Sterimol/L: 15.3262

Surface and Volume Properties
Accessible surface: 497.873	Positive charged surface: 376.92	Negative charged surface: 120.953	Volume: 270
Hydrophobic surface: 389.345	Hydrophilic surface: 108.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03026663
PUBCHEM-ZINC03628516