MMsINC Database Search


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MMsINC code: MMs03029705

Type: Neutral
Formula: C₁₆H₂₅NO₄

SMILES:

O1c2c(OCC1)cccc2OCCOCCNCCCC

InChI:

InChI=1/C16H25NO4/c1-2-3-7-17-8-9-18-10-11-19-14-5-4-6-15-16(14)21-13-12-20-15/h4-6,17H,2-3,7-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7654 kcal/mol

Physical Properties
Molecular Weight: 295.379 g/mol	logS: -2.63864	SlogP: 2.2429	Reactive groups: 0

Topological Properties
Globularity: 0.134803	Sterimol/B1: 2.28466	Sterimol/B2: 3.90426	Sterimol/B3: 5.94904
Sterimol/B4: 7.43396	Sterimol/L: 16.2059

Surface and Volume Properties
Accessible surface: 624.082	Positive charged surface: 510.793	Negative charged surface: 113.29	Volume: 302.75
Hydrophobic surface: 557.348	Hydrophilic surface: 66.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03029706
PUBCHEM-ZINC03635742