MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02254519

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)CC(NCCC#N)C(O)=O

InChI:

InChI=1/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5986 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.08003	SlogP: 0.891154	Reactive groups: 0

Topological Properties
Globularity: 0.143153	Sterimol/B1: 2.34937	Sterimol/B2: 4.61916	Sterimol/B3: 5.47672
Sterimol/B4: 5.49914	Sterimol/L: 12.5149

Surface and Volume Properties
Accessible surface: 464.008	Positive charged surface: 290.516	Negative charged surface: 173.492	Volume: 226.75
Hydrophobic surface: 235.733	Hydrophilic surface: 228.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.