MMsINC Database Search


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MMsINC code: MMs01750351

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)Nc1ccccc1C)C

InChI:

InChI=1/C11H14N2O3/c1-7-5-3-4-6-9(7)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7514 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.91171	SlogP: 1.58962	Reactive groups: 0

Topological Properties
Globularity: 0.0654846	Sterimol/B1: 1.969	Sterimol/B2: 3.42568	Sterimol/B3: 3.48989
Sterimol/B4: 6.79935	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 444.494	Positive charged surface: 272.092	Negative charged surface: 172.402	Volume: 209.875
Hydrophobic surface: 285.312	Hydrophilic surface: 159.182

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01750352
IBS-ZINC00539231