MMsINC Database Search


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MMsINC code: MMs03642305

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCc1ccccc1)C(C)C

InChI:

InChI=1/C13H18N2O3/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.8162 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.35927	SlogP: 0.5267	Reactive groups: 1

Topological Properties
Globularity: 0.116175	Sterimol/B1: 2.366	Sterimol/B2: 2.59249	Sterimol/B3: 5.2469
Sterimol/B4: 5.35372	Sterimol/L: 14.177

Surface and Volume Properties
Accessible surface: 492.09	Positive charged surface: 291.489	Negative charged surface: 200.601	Volume: 248.875
Hydrophobic surface: 329.302	Hydrophilic surface: 162.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03642304
PUBCHEM-ZINC06256779