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MMsINC code: MMs00694788

Type: Ionized
Formula: C₉H₁₂N₂O₆-2

SMILES:

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

InChI:

InChI=1/C9H14N2O6/c12-6(10-4-8(14)15)2-1-3-7(13)11-5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.507 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: -0.41387	SlogP: -4.1111	Reactive groups: 0

Topological Properties
Globularity: 0.0160563	Sterimol/B1: 2.37499	Sterimol/B2: 2.37884	Sterimol/B3: 2.93995
Sterimol/B4: 4.38263	Sterimol/L: 18.2001

Surface and Volume Properties
Accessible surface: 475.273	Positive charged surface: 270.448	Negative charged surface: 204.825	Volume: 209.625
Hydrophobic surface: 186.738	Hydrophilic surface: 288.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00694787
CHEMBRIDGE-ZINC01618084