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MMsINC code: MMs02335983

Type: Neutral
Formula: C₉H₁₁N₂O₃+

SMILES:

OC(=O)c1ccc[n+](c1)CCC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)3-5-11-4-1-2-7(6-11)9(13)14/h1-2,4,6H,3,5H2,(H2-,10,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7014 kcal/mol

Physical Properties
Molecular Weight: 195.198 g/mol	logS: -0.12624	SlogP: -0.1859	Reactive groups: 0

Topological Properties
Globularity: 0.0702939	Sterimol/B1: 2.49432	Sterimol/B2: 2.78476	Sterimol/B3: 3.34275
Sterimol/B4: 6.30087	Sterimol/L: 13.1065

Surface and Volume Properties
Accessible surface: 392.28	Positive charged surface: 268.073	Negative charged surface: 124.207	Volume: 178.875
Hydrophobic surface: 158.11	Hydrophilic surface: 234.17

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02335984
NCID-ZINC01707947