MMsINC Database Search


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MMsINC code: MMs00314071

Type: Ionized
Formula: C₈H₁₁N₂O₄-

SMILES:

O=C1N(CCC)C(=O)NC1CC(=O)[O-]

InChI:

InChI=1/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.052 kcal/mol

Physical Properties
Molecular Weight: 199.186 g/mol	logS: -0.70168	SlogP: -1.5432	Reactive groups: 0

Topological Properties
Globularity: 0.0639627	Sterimol/B1: 2.93914	Sterimol/B2: 3.0211	Sterimol/B3: 3.54324
Sterimol/B4: 4.43213	Sterimol/L: 13.3979

Surface and Volume Properties
Accessible surface: 389.652	Positive charged surface: 231.445	Negative charged surface: 158.207	Volume: 174.625
Hydrophobic surface: 178.792	Hydrophilic surface: 210.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00314070
ASINEX-ZINC04169249