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MMsINC code: MMs02282179

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCCC(=O)NCC(O)=O

InChI:

InChI=1/C13H16N2O5/c16-11(15-8-12(17)18)6-7-14-13(19)20-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,19)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4093 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.65816	SlogP: 0.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0322493	Sterimol/B1: 2.56132	Sterimol/B2: 3.61715	Sterimol/B3: 3.61874
Sterimol/B4: 5.02009	Sterimol/L: 19.9573

Surface and Volume Properties
Accessible surface: 554.88	Positive charged surface: 353.242	Negative charged surface: 201.638	Volume: 257
Hydrophobic surface: 327.656	Hydrophilic surface: 227.224

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs02282180
NCID-ZINC01640092