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MMsINC code: MMs03305735

Type: Neutral
Formula: C₁₆H₂₆N₂O₄

SMILES:

O(CC(O)CNC(C)C)c1ccccc1NC(OCCC)=O

InChI:

InChI=1/C16H26N2O4/c1-4-9-21-16(20)18-14-7-5-6-8-15(14)22-11-13(19)10-17-12(2)3/h5-8,12-13,17,19H,4,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7421 kcal/mol

Physical Properties
Molecular Weight: 310.394 g/mol	logS: -2.46197	SlogP: 2.3828	Reactive groups: 0

Topological Properties
Globularity: 0.0313146	Sterimol/B1: 2.51595	Sterimol/B2: 2.94255	Sterimol/B3: 3.79106
Sterimol/B4: 9.77797	Sterimol/L: 18.8519

Surface and Volume Properties
Accessible surface: 637.426	Positive charged surface: 459.854	Negative charged surface: 177.573	Volume: 317.25
Hydrophobic surface: 458.928	Hydrophilic surface: 178.498

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03305736
PUBCHEM-ZINC05555258