MMsINC Database Search


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MMsINC code: MMs00534484

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(CCNC(=O)C(=O)Nc1ccccc1)C=C

InChI:

InChI=1/C12H14N2O3/c1-2-17-9-8-13-11(15)12(16)14-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4554 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.04338	SlogP: 0.9014	Reactive groups: 1

Topological Properties
Globularity: 0.050168	Sterimol/B1: 2.17343	Sterimol/B2: 2.31183	Sterimol/B3: 4.18868
Sterimol/B4: 6.47227	Sterimol/L: 15.5457

Surface and Volume Properties
Accessible surface: 495.643	Positive charged surface: 298.455	Negative charged surface: 197.188	Volume: 228.75
Hydrophobic surface: 353.036	Hydrophilic surface: 142.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.