MMsINC Database Search


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MMsINC code: MMs00432423

Type: Neutral
Formula: C₂₁H₃₅NO₆

SMILES:

O1CCN(CCOCCOCCOCC1)CCOCCOCc1ccccc1

InChI:

InChI=1/C21H35NO6/c1-2-4-21(5-3-1)20-28-19-18-25-11-8-22-6-9-23-12-14-26-16-17-27-15-13-24-10-7-22/h1-5H,6-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.992 kcal/mol

Physical Properties
Molecular Weight: 397.512 g/mol	logS: -2.26101	SlogP: 1.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0533013	Sterimol/B1: 2.30423	Sterimol/B2: 3.30187	Sterimol/B3: 4.98218
Sterimol/B4: 7.41154	Sterimol/L: 19.5665

Surface and Volume Properties
Accessible surface: 721.319	Positive charged surface: 599.304	Negative charged surface: 122.016	Volume: 406.5
Hydrophobic surface: 679.036	Hydrophilic surface: 42.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

MMs00432424
ASINEX-ZINC05002959