MMsINC Database Search


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MMsINC code: MMs03273565

Type: Neutral
Formula: C₁₆H₃₂O₄

SMILES:

O(C(=O)C(O)C(CCC(O)C(CCCC(C)C)C)C)C

InChI:

InChI=1/C16H32O4/c1-11(2)7-6-8-12(3)14(17)10-9-13(4)15(18)16(19)20-5/h11-15,17-18H,6-10H2,1-5H3/t12-,13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1366 kcal/mol

Physical Properties
Molecular Weight: 288.428 g/mol	logS: -3.70756	SlogP: 2.7599	Reactive groups: 0

Topological Properties
Globularity: 0.0448716	Sterimol/B1: 2.0087	Sterimol/B2: 4.04808	Sterimol/B3: 4.07904
Sterimol/B4: 5.36205	Sterimol/L: 19.8882

Surface and Volume Properties
Accessible surface: 596.981	Positive charged surface: 447.769	Negative charged surface: 149.212	Volume: 316.375
Hydrophobic surface: 415.209	Hydrophilic surface: 181.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.