MMsINC Database Search


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MMsINC code: MMs03247324

Type: Neutral
Formula: C₁₆H₂₄O₄

SMILES:

O(C1CCCCC1(O)O)c1ccc(cc1)C(CO)(C)C

InChI:

InChI=1/C16H24O4/c1-15(2,11-17)12-6-8-13(9-7-12)20-14-5-3-4-10-16(14,18)19/h6-9,14,17-19H,3-5,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8463 kcal/mol

Physical Properties
Molecular Weight: 280.364 g/mol	logS: -2.27809	SlogP: 1.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0684368	Sterimol/B1: 2.49009	Sterimol/B2: 2.71347	Sterimol/B3: 4.39407
Sterimol/B4: 5.69996	Sterimol/L: 15.4438

Surface and Volume Properties
Accessible surface: 527.541	Positive charged surface: 370.049	Negative charged surface: 157.492	Volume: 282.625
Hydrophobic surface: 366.343	Hydrophilic surface: 161.198

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.