MMsINC Database Search


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MMsINC code: MMs02251956

Type: Neutral
Formula: C₁₆H₂₈O₃

SMILES:

O(C(=O)C1(O)CCCCC1)C1CCCCC1C(C)C

InChI:

InChI=1/C16H28O3/c1-12(2)13-8-4-5-9-14(13)19-15(17)16(18)10-6-3-7-11-16/h12-14,18H,3-11H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0125 kcal/mol

Physical Properties
Molecular Weight: 268.397 g/mol	logS: -3.97066	SlogP: 3.4396	Reactive groups: 0

Topological Properties
Globularity: 0.107638	Sterimol/B1: 2.18826	Sterimol/B2: 3.0055	Sterimol/B3: 4.83203
Sterimol/B4: 7.07705	Sterimol/L: 14.2079

Surface and Volume Properties
Accessible surface: 516.867	Positive charged surface: 390.453	Negative charged surface: 126.414	Volume: 285.5
Hydrophobic surface: 436.237	Hydrophilic surface: 80.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.