MMsINC Database Search


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MMsINC code: MMs03247332

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.801 kcal/mol

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

Topological Properties
Globularity: 0.068538	Sterimol/B1: 2.08317	Sterimol/B2: 3.43571	Sterimol/B3: 4.7537
Sterimol/B4: 5.02708	Sterimol/L: 15.4433

Surface and Volume Properties
Accessible surface: 521.131	Positive charged surface: 365.996	Negative charged surface: 155.135	Volume: 282.875
Hydrophobic surface: 362.11	Hydrophilic surface: 159.021

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.