MMsINC Database Search


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MMsINC code: MMs03484880

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)NCCOC)/C#N

InChI:

InChI=1/C13H14N2O3/c1-18-7-6-15-13(17)11(9-14)8-10-2-4-12(16)5-3-10/h2-5,8,16H,6-7H2,1H3,(H,15,17)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5601 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.20448	SlogP: 1.06178	Reactive groups: 0

Topological Properties
Globularity: 0.0468327	Sterimol/B1: 2.55541	Sterimol/B2: 3.57869	Sterimol/B3: 3.85779
Sterimol/B4: 5.86703	Sterimol/L: 14.885

Surface and Volume Properties
Accessible surface: 496.972	Positive charged surface: 342.155	Negative charged surface: 154.818	Volume: 239.375
Hydrophobic surface: 344.051	Hydrophilic surface: 152.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.