MMsINC Database Search


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

MMsINC code: MMs01624569

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C(=O)Cc1ccc(OC)cc1)c1ccc(cc1)C#N

InChI:

InChI=1/C16H13NO3/c1-19-14-6-2-12(3-7-14)10-16(18)20-15-8-4-13(11-17)5-9-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8562 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.96172	SlogP: 2.71495	Reactive groups: 0

Topological Properties
Globularity: 0.0793741	Sterimol/B1: 2.54256	Sterimol/B2: 3.13021	Sterimol/B3: 4.32304
Sterimol/B4: 5.66162	Sterimol/L: 17.2298

Surface and Volume Properties
Accessible surface: 526.571	Positive charged surface: 319.207	Negative charged surface: 207.364	Volume: 260.125
Hydrophobic surface: 409.07	Hydrophilic surface: 117.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.