MMsINC Database Search


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MMsINC code: MMs03031209

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C1NC(=O)CCC1NC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.959 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.55327	SlogP: -1.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0580066	Sterimol/B1: 2.58277	Sterimol/B2: 3.023	Sterimol/B3: 3.33465
Sterimol/B4: 6.37672	Sterimol/L: 14.8782

Surface and Volume Properties
Accessible surface: 464.196	Positive charged surface: 237.967	Negative charged surface: 226.23	Volume: 234.125
Hydrophobic surface: 245.302	Hydrophilic surface: 218.894

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

MMs03031208
PUBCHEM-ZINC03640806