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MMsINC code: MMs03329068

Type: Neutral
Formula: C₉H₁₃N₂O₄+

SMILES:

OC(=O)CCc1[n+](c[nH]c1)CCC(O)=O

InChI:

InChI=1/C9H12N2O4/c12-8(13)2-1-7-5-10-6-11(7)4-3-9(14)15/h5-6H,1-4H2,(H2,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07186 kcal/mol

Physical Properties
Molecular Weight: 213.213 g/mol	logS: 0.19781	SlogP: 0.06047	Reactive groups: 0

Topological Properties
Globularity: 0.145914	Sterimol/B1: 2.59661	Sterimol/B2: 2.79978	Sterimol/B3: 3.22069
Sterimol/B4: 7.88418	Sterimol/L: 10.0866

Surface and Volume Properties
Accessible surface: 417.762	Positive charged surface: 304.829	Negative charged surface: 112.932	Volume: 193.875
Hydrophobic surface: 137.591	Hydrophilic surface: 280.171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs03329069
PUBCHEM-ZINC05630598