MMsINC Database Search


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MMsINC code: MMs02839933

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C)c1ccccc1NC(OCC(O)CN1CCCCC1)=O

InChI:

InChI=1/C16H24N2O4/c1-21-15-8-4-3-7-14(15)17-16(20)22-12-13(19)11-18-9-5-2-6-10-18/h3-4,7-8,13,19H,2,5-6,9-12H2,1H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6265 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.16367	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 0.020978	Sterimol/B1: 2.5375	Sterimol/B2: 3.04169	Sterimol/B3: 3.50923
Sterimol/B4: 7.45443	Sterimol/L: 18.4418

Surface and Volume Properties
Accessible surface: 590.646	Positive charged surface: 458.971	Negative charged surface: 131.675	Volume: 305.75
Hydrophobic surface: 486.295	Hydrophilic surface: 104.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02839934
PUBCHEM-ZINC01997216