MMsINC Database Search


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MMsINC code: MMs02385562

Type: Neutral
Formula: C₁₇H₂₆O₅

SMILES:

O(CC)c1ccccc1C(OCCOCCOCCCC)=O

InChI:

InChI=1/C17H26O5/c1-3-5-10-19-11-12-20-13-14-22-17(18)15-8-6-7-9-16(15)21-4-2/h6-9H,3-5,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6272 kcal/mol

Physical Properties
Molecular Weight: 310.39 g/mol	logS: -3.47368	SlogP: 3.0754	Reactive groups: 0

Topological Properties
Globularity: 0.119509	Sterimol/B1: 2.08511	Sterimol/B2: 3.99732	Sterimol/B3: 5.44964
Sterimol/B4: 8.44191	Sterimol/L: 17.508

Surface and Volume Properties
Accessible surface: 664.699	Positive charged surface: 516.596	Negative charged surface: 148.103	Volume: 320.875
Hydrophobic surface: 580.485	Hydrophilic surface: 84.214

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.