MMsINC Database Search


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MMsINC code: MMs00483105

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

OC(=O)c1ccc(NC(=O)CCC(N)C(O)=O)cc1

InChI:

InChI=1/C12H14N2O5/c13-9(12(18)19)5-6-10(15)14-8-3-1-7(2-4-8)11(16)17/h1-4,9H,5-6,13H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7291 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.32726	SlogP: 0.5154	Reactive groups: 0

Topological Properties
Globularity: 0.0238919	Sterimol/B1: 2.69583	Sterimol/B2: 2.80221	Sterimol/B3: 3.26032
Sterimol/B4: 5.26881	Sterimol/L: 16.6355

Surface and Volume Properties
Accessible surface: 497.838	Positive charged surface: 307.521	Negative charged surface: 190.318	Volume: 236.25
Hydrophobic surface: 214.842	Hydrophilic surface: 282.996

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00483106
BACHEM-ZINC02391143