MMsINC Database Search


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MMsINC code: MMs03235978

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(C(=O)CC)c1cc(OCC)c(OC(=O)CC)cc1OCC

InChI:

InChI=1/C16H22O6/c1-5-15(17)21-13-9-12(20-8-4)14(22-16(18)6-2)10-11(13)19-7-3/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8167 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -3.25064	SlogP: 3.1148	Reactive groups: 0

Topological Properties
Globularity: 0.130451	Sterimol/B1: 2.07591	Sterimol/B2: 4.67731	Sterimol/B3: 5.11115
Sterimol/B4: 8.27032	Sterimol/L: 14.8931

Surface and Volume Properties
Accessible surface: 615.201	Positive charged surface: 433.099	Negative charged surface: 182.102	Volume: 302.25
Hydrophobic surface: 460.233	Hydrophilic surface: 154.968

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

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.