MMsINC Database Search


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MMsINC code: MMs00088443

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C13H14N2O3/c1-7-11(8(2)16)12(15-13(18)14-7)9-4-3-5-10(17)6-9/h3-6,12,17H,1-2H3,(H2,14,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1098 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.08615	SlogP: 1.7046	Reactive groups: 1

Topological Properties
Globularity: 0.201653	Sterimol/B1: 2.24474	Sterimol/B2: 4.65973	Sterimol/B3: 4.68848
Sterimol/B4: 5.33942	Sterimol/L: 11.646

Surface and Volume Properties
Accessible surface: 446.055	Positive charged surface: 256.739	Negative charged surface: 189.316	Volume: 228
Hydrophobic surface: 274.15	Hydrophilic surface: 171.905

Pharmacophoric Properties
Hydrogen bond donors: 3	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.