MMsINC Database Search


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MMsINC code: MMs00081972

Type: Ionized
Formula: C₁₁H₁₁N₂O₄-

SMILES:

O=C(N)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C11H12N2O4/c12-11(17)7-1-3-8(4-2-7)13-9(14)5-6-10(15)16/h1-4H,5-6H2,(H2,12,17)(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8741 kcal/mol

Physical Properties
Molecular Weight: 235.219 g/mol	logS: -1.85922	SlogP: -0.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0104623	Sterimol/B1: 2.3761	Sterimol/B2: 2.50872	Sterimol/B3: 2.51824
Sterimol/B4: 5.1079	Sterimol/L: 16.536

Surface and Volume Properties
Accessible surface: 453.023	Positive charged surface: 250.643	Negative charged surface: 202.38	Volume: 211
Hydrophobic surface: 201.971	Hydrophilic surface: 251.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00081971
ASINEX-ZINC00143203