MMsINC Database Search


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MMsINC code: MMs00114914

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)C1NC(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C15H18N2O4/c1-9-12(14(18)21-4)13(16-15(19)17(9)2)10-6-5-7-11(8-10)20-3/h5-8,13H,1-4H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5685 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.46195	SlogP: 1.9338	Reactive groups: 0

Topological Properties
Globularity: 0.104503	Sterimol/B1: 2.68495	Sterimol/B2: 4.34193	Sterimol/B3: 4.51488
Sterimol/B4: 5.94344	Sterimol/L: 14.4885

Surface and Volume Properties
Accessible surface: 504.97	Positive charged surface: 380.573	Negative charged surface: 124.397	Volume: 273.75
Hydrophobic surface: 412.528	Hydrophilic surface: 92.442

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.