MMsINC Database Search


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MMsINC code: MMs02813435

Type: Neutral
Formula: C₉H₁₈N₂O₄

SMILES:

OC(=O)C(NC(C(O)=O)C)CCCCN

InChI:

InChI=1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2463 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: 0.02696	SlogP: -0.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0513652	Sterimol/B1: 2.77446	Sterimol/B2: 2.85193	Sterimol/B3: 5.17906
Sterimol/B4: 5.51517	Sterimol/L: 13.2682

Surface and Volume Properties
Accessible surface: 446.715	Positive charged surface: 321.025	Negative charged surface: 125.69	Volume: 208.125
Hydrophobic surface: 188.778	Hydrophilic surface: 257.937

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.