MMsINC Database Search


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MMsINC code: MMs03359496

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O1C(C)C(OCc2ccccc2)C(O)C(O)C1OC

InChI:

InChI=1/C14H20O5/c1-9-13(11(15)12(16)14(17-2)19-9)18-8-10-6-4-3-5-7-10/h3-7,9,11-16H,8H2,1-2H3/t9-,11-,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8029 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -1.73806	SlogP: 0.9512	Reactive groups: 0

Topological Properties
Globularity: 0.237685	Sterimol/B1: 2.14524	Sterimol/B2: 4.1519	Sterimol/B3: 4.71138
Sterimol/B4: 6.68945	Sterimol/L: 13.8227

Surface and Volume Properties
Accessible surface: 498.966	Positive charged surface: 378.223	Negative charged surface: 120.743	Volume: 262
Hydrophobic surface: 398.791	Hydrophilic surface: 100.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.