MMsINC Database Search


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MMsINC code: MMs02375201

Type: Neutral
Formula: C₁₁H₂₂N₂O₄

SMILES:

O(CC)C(=O)NC(CC(NC(OCC)=O)C)C

InChI:

InChI=1/C11H22N2O4/c1-5-16-10(14)12-8(3)7-9(4)13-11(15)17-6-2/h8-9H,5-7H2,1-4H3,(H,12,14)(H,13,15)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.4485 kcal/mol

Physical Properties
Molecular Weight: 246.307 g/mol	logS: -1.59993	SlogP: 1.6457	Reactive groups: 0

Topological Properties
Globularity: 0.171334	Sterimol/B1: 2.42264	Sterimol/B2: 2.95282	Sterimol/B3: 4.88613
Sterimol/B4: 7.57276	Sterimol/L: 13.7988

Surface and Volume Properties
Accessible surface: 532.075	Positive charged surface: 388.391	Negative charged surface: 143.685	Volume: 252.75
Hydrophobic surface: 347.018	Hydrophilic surface: 185.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.