MMsINC Database Search


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MMsINC code: MMs02142365

Type: Neutral
Formula: C₁₁H₁₈N₂O₄

SMILES:

O=C1NCCCCC1NC(=O)CCCC(O)=O

InChI:

InChI=1/C11H18N2O4/c14-9(5-3-6-10(15)16)13-8-4-1-2-7-12-11(8)17/h8H,1-7H2,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0113 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -0.65128	SlogP: 0.0262	Reactive groups: 0

Topological Properties
Globularity: 0.107678	Sterimol/B1: 2.65224	Sterimol/B2: 3.0528	Sterimol/B3: 5.0822
Sterimol/B4: 5.10605	Sterimol/L: 14.4765

Surface and Volume Properties
Accessible surface: 463.436	Positive charged surface: 323.408	Negative charged surface: 140.028	Volume: 225.625
Hydrophobic surface: 270.407	Hydrophilic surface: 193.029

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02142366
MAYBRIDGE-ZINC00153324