MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03003333

Type: Ionized
Formula: C₁₀H₁₁N₂O₄-

SMILES:

OC(C(NC(=O)c1ccncc1)C(=O)[O-])C

InChI:

InChI=1/C10H12N2O4/c1-6(13)8(10(15)16)12-9(14)7-2-4-11-5-3-7/h2-6,8,13H,1H3,(H,12,14)(H,15,16)/p-1/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9786 kcal/mol

Physical Properties
Molecular Weight: 223.208 g/mol	logS: -0.65383	SlogP: -1.6893	Reactive groups: 0

Topological Properties
Globularity: 0.10705	Sterimol/B1: 2.17946	Sterimol/B2: 2.23187	Sterimol/B3: 3.99889
Sterimol/B4: 6.19277	Sterimol/L: 12.3941

Surface and Volume Properties
Accessible surface: 407.422	Positive charged surface: 245.513	Negative charged surface: 161.909	Volume: 199.625
Hydrophobic surface: 235.64	Hydrophilic surface: 171.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03003332
PUBCHEM-ZINC03160648