MMsINC Database Search


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

MMsINC code: MMs02098949

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1cc(ccc1OC)Cc1cccc(O)c1C#N

InChI:

InChI=1/C16H15NO3/c1-19-15-7-6-11(9-16(15)20-2)8-12-4-3-5-14(18)13(12)10-17/h3-7,9,18H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.604 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.591	SlogP: 2.87185	Reactive groups: 0

Topological Properties
Globularity: 0.144033	Sterimol/B1: 2.51395	Sterimol/B2: 2.93256	Sterimol/B3: 4.98187
Sterimol/B4: 7.10703	Sterimol/L: 13.4779

Surface and Volume Properties
Accessible surface: 493.787	Positive charged surface: 342.62	Negative charged surface: 151.167	Volume: 261.25
Hydrophobic surface: 389.433	Hydrophilic surface: 104.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.