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MMsINC code: MMs01305381

Type: Ionized
Formula: C₁₄H₁₃N₂O₅-

SMILES:

O=C1Nc2c(cccc2)C1C(=O)C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C14H14N2O5/c17-10(18)6-3-7-15-14(21)12(19)11-8-4-1-2-5-9(8)16-13(11)20/h1-2,4-5,11H,3,6-7H2,(H,15,21)(H,16,20)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5328 kcal/mol

Physical Properties
Molecular Weight: 289.267 g/mol	logS: -2.4893	SlogP: -1.0623	Reactive groups: 0

Topological Properties
Globularity: 0.0314749	Sterimol/B1: 2.54453	Sterimol/B2: 3.13282	Sterimol/B3: 3.16187
Sterimol/B4: 6.68476	Sterimol/L: 17.5089

Surface and Volume Properties
Accessible surface: 520.128	Positive charged surface: 289.984	Negative charged surface: 230.144	Volume: 255.25
Hydrophobic surface: 277.383	Hydrophilic surface: 242.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01305380
ENAMINE-ZINC03204487