MMsINC Database Search


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

MMsINC code: MMs03037340

Type: Ionized
Formula: C₁₄H₁₃N₂O₅-

SMILES:

O=C1N(C(C(=O)NCCC(=O)[O-])C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H14N2O5/c1-8(12(19)15-7-6-11(17)18)16-13(20)9-4-2-3-5-10(9)14(16)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.15 kcal/mol

Physical Properties
Molecular Weight: 289.267 g/mol	logS: -2.57272	SlogP: -1.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0824519	Sterimol/B1: 2.13358	Sterimol/B2: 3.56292	Sterimol/B3: 4.23051
Sterimol/B4: 6.21822	Sterimol/L: 16.7394

Surface and Volume Properties
Accessible surface: 505.295	Positive charged surface: 268.166	Negative charged surface: 237.13	Volume: 257.25
Hydrophobic surface: 288.317	Hydrophilic surface: 216.978

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:

MMs03037339
PUBCHEM-ZINC03667943