MMsINC Database Search


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MMsINC code: MMs01690269

Type: Neutral
Formula: C₁₄H₂₀O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1)CC

InChI:

InChI=1/C14H20O6/c1-2-8-4-3-5-9(6-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-18H,2,7H2,1H3/t10-,11+,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7435 kcal/mol

Physical Properties
Molecular Weight: 284.308 g/mol	logS: -1.78645	SlogP: -0.57233	Reactive groups: 0

Topological Properties
Globularity: 0.174256	Sterimol/B1: 2.13715	Sterimol/B2: 4.88329	Sterimol/B3: 5.32278
Sterimol/B4: 6.12752	Sterimol/L: 13.476

Surface and Volume Properties
Accessible surface: 509.858	Positive charged surface: 372.267	Negative charged surface: 137.591	Volume: 263.125
Hydrophobic surface: 312.674	Hydrophilic surface: 197.184

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.