MMsINC Database Search


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MMsINC code: MMs01728664

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C14H16N2O4/c1-7-12(8(2)17)13(16-14(19)15-7)9-4-5-10(18)11(6-9)20-3/h4-6,13,18H,1-3H3,(H2,15,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7982 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.13653	SlogP: 1.7132	Reactive groups: 1

Topological Properties
Globularity: 0.170952	Sterimol/B1: 2.43655	Sterimol/B2: 4.5096	Sterimol/B3: 4.92358
Sterimol/B4: 5.31008	Sterimol/L: 12.2678

Surface and Volume Properties
Accessible surface: 478.15	Positive charged surface: 304.741	Negative charged surface: 173.409	Volume: 254.875
Hydrophobic surface: 300.576	Hydrophilic surface: 177.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.