MMsINC Database Search


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MMsINC code: MMs01435048

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O4/c1-8-3-5-9(6-4-8)13(2)11(18)15(7-10(16)17)12(19)14-13/h3-6H,7H2,1-2H3,(H,14,19)(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6624 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -2.85981	SlogP: -0.17658	Reactive groups: 0

Topological Properties
Globularity: 0.0925478	Sterimol/B1: 3.01512	Sterimol/B2: 3.74174	Sterimol/B3: 4.1522
Sterimol/B4: 5.25675	Sterimol/L: 14.8129

Surface and Volume Properties
Accessible surface: 464.622	Positive charged surface: 244.339	Negative charged surface: 220.283	Volume: 238
Hydrophobic surface: 280.908	Hydrophilic surface: 183.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01435047
ENAMINE-ZINC03426802