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MMsINC code: MMs01377041

Type: Ionized
Formula: C₁₄H₁₃N₂O₆-

SMILES:

O=C1N(CCC(=O)NC(C(=O)[O-])CO)C(=O)c2c1cccc2

InChI:

InChI=1/C14H14N2O6/c17-7-10(14(21)22)15-11(18)5-6-16-12(19)8-3-1-2-4-9(8)13(16)20/h1-4,10,17H,5-7H2,(H,15,18)(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7304 kcal/mol

Physical Properties
Molecular Weight: 305.266 g/mol	logS: -2.04297	SlogP: -2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.059896	Sterimol/B1: 3.59721	Sterimol/B2: 3.69221	Sterimol/B3: 4.24459
Sterimol/B4: 4.59938	Sterimol/L: 16.6966

Surface and Volume Properties
Accessible surface: 522.626	Positive charged surface: 277.093	Negative charged surface: 245.533	Volume: 262.625
Hydrophobic surface: 289.249	Hydrophilic surface: 233.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01377040
ENAMINE-ZINC03331517