MMsINC Database Search


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MMsINC code: MMs02284436

Type: Ionized
Formula: C₁₂H₁₉N₂O₄-

SMILES:

O=C([O-])C1N(CCC1)C(=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C12H20N2O4/c1-7(2)10(13-8(3)15)11(16)14-6-4-5-9(14)12(17)18/h7,9-10H,4-6H2,1-3H3,(H,13,15)(H,17,18)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3679 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -1.37647	SlogP: -1.112	Reactive groups: 0

Topological Properties
Globularity: 0.225405	Sterimol/B1: 2.5055	Sterimol/B2: 3.91265	Sterimol/B3: 4.57151
Sterimol/B4: 6.24939	Sterimol/L: 12.4462

Surface and Volume Properties
Accessible surface: 465.053	Positive charged surface: 291.467	Negative charged surface: 173.586	Volume: 248.625
Hydrophobic surface: 296.42	Hydrophilic surface: 168.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02284435
NCID-ZINC01642747