MMsINC Database Search


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MMsINC code: MMs00270683

Type: Ionized
Formula: C₈H₁₃N₂O₄-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])C(C)C

InChI:

InChI=1/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7852 kcal/mol

Physical Properties
Molecular Weight: 201.202 g/mol	logS: -0.60287	SlogP: -2.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0398282	Sterimol/B1: 2.14229	Sterimol/B2: 2.50335	Sterimol/B3: 3.47634
Sterimol/B4: 4.87185	Sterimol/L: 15.0649

Surface and Volume Properties
Accessible surface: 426.566	Positive charged surface: 264.58	Negative charged surface: 161.986	Volume: 185.75
Hydrophobic surface: 200.374	Hydrophilic surface: 226.192

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

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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Parent related molecule:

MMs00270682
ASINEX-ZINC02384486