MMsINC Database Search


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MMsINC code: MMs00472456

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-8(10-6-4-3-5-7-10)13-12(17)14-9(2)11(15)16/h3-9H,1-2H3,(H,15,16)(H2,13,14,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2383 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.02249	SlogP: 1.6154	Reactive groups: 1

Topological Properties
Globularity: 0.108675	Sterimol/B1: 2.17267	Sterimol/B2: 2.27674	Sterimol/B3: 5.22879
Sterimol/B4: 5.87391	Sterimol/L: 14.9649

Surface and Volume Properties
Accessible surface: 475.665	Positive charged surface: 286.663	Negative charged surface: 189.002	Volume: 229.625
Hydrophobic surface: 294.58	Hydrophilic surface: 181.085

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00472457
AURORAFEINCHEMIE-ZINC05156216