MMsINC Database Search


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MMsINC code: MMs02863151

Type: Neutral
Formula: C₁₅H₂₂O₆

SMILES:

O1c2cc(OC(OCCOCCOCC)C)ccc2OC1

InChI:

InChI=1/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3113 kcal/mol

Physical Properties
Molecular Weight: 298.335 g/mol	logS: -2.35343	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.170499	Sterimol/B1: 3.19765	Sterimol/B2: 3.57785	Sterimol/B3: 4.94587
Sterimol/B4: 8.86951	Sterimol/L: 13.0808

Surface and Volume Properties
Accessible surface: 599.742	Positive charged surface: 462.588	Negative charged surface: 137.154	Volume: 287.75
Hydrophobic surface: 475.411	Hydrophilic surface: 124.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.