MMsINC Database Search


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MMsINC code: MMs00124646

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1NC(C)=C(C(OC)=O)C(N1C(=O)C)c1ccccc1

InChI:

InChI=1/C15H16N2O4/c1-9-12(14(19)21-3)13(11-7-5-4-6-8-11)17(10(2)18)15(20)16-9/h4-8,13H,1-3H3,(H,16,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6867 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.80624	SlogP: 1.8419	Reactive groups: 0

Topological Properties
Globularity: 0.306538	Sterimol/B1: 4.02793	Sterimol/B2: 4.65531	Sterimol/B3: 5.20047
Sterimol/B4: 6.14979	Sterimol/L: 10.9592

Surface and Volume Properties
Accessible surface: 477.906	Positive charged surface: 305.878	Negative charged surface: 172.028	Volume: 264.875
Hydrophobic surface: 361.109	Hydrophilic surface: 116.797

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.