MMsINC Database Search


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MMsINC code: MMs02035436

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

Oc1cc(O)ccc1C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C13H14N2O4/c1-6-11(7(2)16)12(15-13(19)14-6)9-4-3-8(17)5-10(9)18/h3-5,12,17-18H,1-2H3,(H2,14,15,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2199 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.7242	SlogP: 1.4102	Reactive groups: 1

Topological Properties
Globularity: 0.250692	Sterimol/B1: 2.98739	Sterimol/B2: 3.31218	Sterimol/B3: 4.7043
Sterimol/B4: 6.15845	Sterimol/L: 12.0623

Surface and Volume Properties
Accessible surface: 444.27	Positive charged surface: 264.025	Negative charged surface: 180.245	Volume: 232.875
Hydrophobic surface: 236.299	Hydrophilic surface: 207.971

Pharmacophoric Properties
Hydrogen bond donors: 4	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.