MMsINC Database Search


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MMsINC code: MMs03521506

Type: Ionized
Formula: C₉H₁₁N₂O₄-

SMILES:

Oc1cc[n+](CC(N)C(=O)[O-])c(C)c1[O-]

InChI:

InChI=1/C9H12N2O4/c1-5-8(13)7(12)2-3-11(5)4-6(10)9(14)15/h2-3,6H,4,10H2,1H3,(H2,13,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4166 kcal/mol

Physical Properties
Molecular Weight: 211.197 g/mol	logS: 0.20605	SlogP: -1.52448	Reactive groups: 0

Topological Properties
Globularity: 0.134602	Sterimol/B1: 2.2562	Sterimol/B2: 2.92612	Sterimol/B3: 3.90477
Sterimol/B4: 6.46431	Sterimol/L: 12.1995

Surface and Volume Properties
Accessible surface: 386.119	Positive charged surface: 210.063	Negative charged surface: 176.056	Volume: 187.375
Hydrophobic surface: 168.024	Hydrophilic surface: 218.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03521504
PUBCHEM-ZINC06068632