MMsINC Database Search


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MMsINC code: MMs03782748

Type: Ionized
Formula: C₈H₁₀N₂O₄

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)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4554 kcal/mol

Physical Properties
Molecular Weight: 198.178 g/mol	logS: 0.77989	SlogP: -2.2711	Reactive groups: 0

Topological Properties
Globularity: 0.0906454	Sterimol/B1: 2.50666	Sterimol/B2: 2.83385	Sterimol/B3: 3.503
Sterimol/B4: 5.26688	Sterimol/L: 12.0122

Surface and Volume Properties
Accessible surface: 374.534	Positive charged surface: 240.228	Negative charged surface: 134.306	Volume: 170.625
Hydrophobic surface: 126.092	Hydrophilic surface: 248.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03782747
PUBCHEM-ZINC06524704