MMsINC Database Search


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MMsINC code: MMs03020809

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O1C(CN(C(=O)NCC=C)C1=O)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c1-2-8-14-12(16)15-9-11(18-13(15)17)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6647 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.37544	SlogP: 2.171	Reactive groups: 0

Topological Properties
Globularity: 0.0912727	Sterimol/B1: 2.49138	Sterimol/B2: 3.78506	Sterimol/B3: 3.93634
Sterimol/B4: 6.67043	Sterimol/L: 14.7184

Surface and Volume Properties
Accessible surface: 480.271	Positive charged surface: 274.142	Negative charged surface: 206.129	Volume: 233.625
Hydrophobic surface: 315.239	Hydrophilic surface: 165.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.