MMsINC Database Search


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MMsINC code: MMs03521508

Type: Tautomer
Formula: C₉H₁₂N₂O₄

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)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8284 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: 0.4665	SlogP: -0.18978	Reactive groups: 0

Topological Properties
Globularity: 0.0826239	Sterimol/B1: 2.35941	Sterimol/B2: 2.87566	Sterimol/B3: 3.21121
Sterimol/B4: 5.94303	Sterimol/L: 12.3821

Surface and Volume Properties
Accessible surface: 386.816	Positive charged surface: 231.201	Negative charged surface: 155.615	Volume: 187.625
Hydrophobic surface: 150.172	Hydrophilic surface: 236.644

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	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:

MMs03521507
PUBCHEM-ZINC06068633