MMsINC Database Search


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MMsINC code: MMs01243150

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CC(OCC)=O)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C14H16N2O4/c1-3-20-11(17)9-16-12(18)14(2,15-13(16)19)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1371 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.86498	SlogP: 1.3282	Reactive groups: 1

Topological Properties
Globularity: 0.0772559	Sterimol/B1: 3.84154	Sterimol/B2: 3.87709	Sterimol/B3: 4.06636
Sterimol/B4: 4.33254	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 508.731	Positive charged surface: 313.491	Negative charged surface: 195.24	Volume: 257.125
Hydrophobic surface: 345.142	Hydrophilic surface: 163.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.