MMsINC Database Search


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MMsINC code: MMs03255717

Type: Ionized
Formula: C₁₀H₁₃N₂O₄-

SMILES:

OC(C(C(N)C(=O)[O-])C)c1[nH+]cc([O-])cc1

InChI:

InChI=1/C10H14N2O4/c1-5(8(11)10(15)16)9(14)7-3-2-6(13)4-12-7/h2-5,8-9,13-14H,11H2,1H3,(H,15,16)/p-1/t5-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5303 kcal/mol

Physical Properties
Molecular Weight: 225.224 g/mol	logS: -0.27598	SlogP: -1.5133	Reactive groups: 0

Topological Properties
Globularity: 0.195584	Sterimol/B1: 2.32591	Sterimol/B2: 2.77476	Sterimol/B3: 4.62804
Sterimol/B4: 5.39538	Sterimol/L: 13.0176

Surface and Volume Properties
Accessible surface: 409.728	Positive charged surface: 229.188	Negative charged surface: 180.54	Volume: 201.375
Hydrophobic surface: 179.82	Hydrophilic surface: 229.908

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

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:

MMs03255716
PUBCHEM-ZINC05390301