MMsINC Database Search


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MMsINC code: MMs03273776

Type: Ionized
Formula: C₁₄H₁₇N₂O₄-

SMILES:

O=C(NC(CC(C)C)C(=O)N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H18N2O4/c1-8(2)7-11(12(15)17)16-13(18)9-5-3-4-6-10(9)14(19)20/h3-6,8,11H,7H2,1-2H3,(H2,15,17)(H,16,18)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.314 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -3.59884	SlogP: -0.3201	Reactive groups: 0

Topological Properties
Globularity: 0.11684	Sterimol/B1: 3.10894	Sterimol/B2: 3.14272	Sterimol/B3: 4.09425
Sterimol/B4: 7.56448	Sterimol/L: 13.5277

Surface and Volume Properties
Accessible surface: 494.235	Positive charged surface: 279.047	Negative charged surface: 215.188	Volume: 260.875
Hydrophobic surface: 284.594	Hydrophilic surface: 209.641

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:

MMs03273775
PUBCHEM-ZINC05454157