MMsINC Database Search


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MMsINC code: MMs03782747

Type: Neutral
Formula: C₈H₁₁N₂O₄+

SMILES:

Oc1cc[n+](cc1O)CC(N)C(O)=O

InChI:

InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2 kcal/mol

Physical Properties
Molecular Weight: 199.186 g/mol	logS: 1.04034	SlogP: -0.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0711372	Sterimol/B1: 2.46015	Sterimol/B2: 2.78443	Sterimol/B3: 3.29416
Sterimol/B4: 5.31709	Sterimol/L: 12.2919

Surface and Volume Properties
Accessible surface: 383.743	Positive charged surface: 265.166	Negative charged surface: 118.577	Volume: 175.125
Hydrophobic surface: 118.488	Hydrophilic surface: 265.255

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03782748
PUBCHEM-ZINC06524704