MMsINC Database Search


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MMsINC code: MMs02291302

Type: Ionized
Formula: C₁₀H₁₁N₂O₄-

SMILES:

O(CC)C(=O)NNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H12N2O4/c1-2-16-10(15)12-11-8-6-4-3-5-7(8)9(13)14/h3-6,11H,2H2,1H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3045 kcal/mol

Physical Properties
Molecular Weight: 223.208 g/mol	logS: -1.91814	SlogP: 0.1231	Reactive groups: 0

Topological Properties
Globularity: 0.145224	Sterimol/B1: 2.28569	Sterimol/B2: 3.97216	Sterimol/B3: 4.55388
Sterimol/B4: 5.04736	Sterimol/L: 12.4478

Surface and Volume Properties
Accessible surface: 437.008	Positive charged surface: 247.47	Negative charged surface: 189.539	Volume: 202.25
Hydrophobic surface: 260.045	Hydrophilic surface: 176.963

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

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:

MMs02291301
NCID-ZINC01652017