MMsINC Database Search


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MMsINC code: MMs02497612

Type: Neutral
Formula: C₁₆H₂₄O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)CCCC

InChI:

InChI=1/C16H24O6/c1-2-3-4-10-5-7-11(8-6-10)21-16-15(20)14(19)13(18)12(9-17)22-16/h5-8,12-20H,2-4,9H2,1H3/t12-,13+,14+,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6637 kcal/mol

Physical Properties
Molecular Weight: 312.362 g/mol	logS: -2.81689	SlogP: 0.20787	Reactive groups: 0

Topological Properties
Globularity: 0.0606995	Sterimol/B1: 2.52566	Sterimol/B2: 4.06685	Sterimol/B3: 4.51687
Sterimol/B4: 6.20622	Sterimol/L: 17.1332

Surface and Volume Properties
Accessible surface: 570.09	Positive charged surface: 425.859	Negative charged surface: 144.232	Volume: 299.25
Hydrophobic surface: 372.697	Hydrophilic surface: 197.393

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.