MMsINC Database Search


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MMsINC code: MMs01527690

Type: Ionized
Formula: C₁₁H₁₁N₂O₄-

SMILES:

O=C(NC(CC(=O)N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H12N2O4/c12-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,14)(H,13,15)(H,16,17)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7017 kcal/mol

Physical Properties
Molecular Weight: 235.219 g/mol	logS: -1.94778	SlogP: -1.5897	Reactive groups: 0

Topological Properties
Globularity: 0.136091	Sterimol/B1: 3.049	Sterimol/B2: 3.70714	Sterimol/B3: 4.57515
Sterimol/B4: 4.64979	Sterimol/L: 12.4724

Surface and Volume Properties
Accessible surface: 435.169	Positive charged surface: 220.374	Negative charged surface: 214.794	Volume: 210.875
Hydrophobic surface: 232.06	Hydrophilic surface: 203.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01527689
ENAMINE-ZINC03886119