MMsINC Database Search


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MMsINC code: MMs02855652

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4793 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.32726	SlogP: 0.3166	Reactive groups: 0

Topological Properties
Globularity: 0.0767799	Sterimol/B1: 2.24446	Sterimol/B2: 4.19036	Sterimol/B3: 4.23855
Sterimol/B4: 6.18615	Sterimol/L: 14.0876

Surface and Volume Properties
Accessible surface: 487.935	Positive charged surface: 289.493	Negative charged surface: 198.441	Volume: 234.5
Hydrophobic surface: 210.381	Hydrophilic surface: 277.554

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02855653
PUBCHEM-ZINC02020193