MMsINC Database Search


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MMsINC code: MMs02973252

Type: Ionized
Formula: C₁₅H₂₆NO₅+

SMILES:

O(CCOCC[NH+](CCO)C)c1c(OC)cccc1OC

InChI:

InChI=1/C15H25NO5/c1-16(7-9-17)8-10-20-11-12-21-15-13(18-2)5-4-6-14(15)19-3/h4-6,17H,7-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6474 kcal/mol

Physical Properties
Molecular Weight: 300.375 g/mol	logS: -1.34962	SlogP: -0.3938	Reactive groups: 0

Topological Properties
Globularity: 0.104292	Sterimol/B1: 2.31621	Sterimol/B2: 3.97134	Sterimol/B3: 5.66295
Sterimol/B4: 5.77646	Sterimol/L: 14.132

Surface and Volume Properties
Accessible surface: 538.642	Positive charged surface: 482.031	Negative charged surface: 56.6111	Volume: 308.875
Hydrophobic surface: 477.5	Hydrophilic surface: 61.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02973251
PUBCHEM-ZINC02981046