MMsINC Database Search


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MMsINC code: MMs02230110

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C1N(C(CCC(=O)N)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9608 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.55327	SlogP: -1.3334	Reactive groups: 0

Topological Properties
Globularity: 0.169047	Sterimol/B1: 3.67497	Sterimol/B2: 3.81233	Sterimol/B3: 4.47176
Sterimol/B4: 6.52718	Sterimol/L: 12.8114

Surface and Volume Properties
Accessible surface: 474.126	Positive charged surface: 238.423	Negative charged surface: 235.703	Volume: 237.375
Hydrophobic surface: 218.611	Hydrophilic surface: 255.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02230109
NCID-ZINC01569472