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MMsINC code: MMs01845973

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)CC(CC(=O)[O-])C

InChI:

InChI=1/C13H16N2O5/c1-8(7-12(18)19)6-11(17)14-15-13(20)9-2-4-10(16)5-3-9/h2-5,8,16H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9365 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -2.19067	SlogP: -0.6806	Reactive groups: 0

Topological Properties
Globularity: 0.0317481	Sterimol/B1: 2.03636	Sterimol/B2: 3.26623	Sterimol/B3: 4.57906
Sterimol/B4: 4.65617	Sterimol/L: 18.3817

Surface and Volume Properties
Accessible surface: 517.344	Positive charged surface: 281.544	Negative charged surface: 235.8	Volume: 254.75
Hydrophobic surface: 261.832	Hydrophilic surface: 255.512

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs01845972
IBS-ZINC02371539