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MMsINC code: MMs01377038

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7301 kcal/mol

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

Topological Properties
Globularity: 0.0598269	Sterimol/B1: 3.19995	Sterimol/B2: 3.59588	Sterimol/B3: 4.33879
Sterimol/B4: 4.99304	Sterimol/L: 16.6969

Surface and Volume Properties
Accessible surface: 517.247	Positive charged surface: 275.516	Negative charged surface: 241.731	Volume: 262.125
Hydrophobic surface: 284.168	Hydrophilic surface: 233.079

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:

MMs01377037
ENAMINE-ZINC03331515