MMsINC Database Search


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

MMsINC code: MMs02985557

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1C(=NC(c2ccccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO2/c1-11-7-9-13(10-8-11)15-17-14(16(18)19-15)12-5-3-2-4-6-12/h2-10,14H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6326 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.95956	SlogP: 3.13522	Reactive groups: 0

Topological Properties
Globularity: 0.0625614	Sterimol/B1: 3.14696	Sterimol/B2: 3.16881	Sterimol/B3: 3.17849
Sterimol/B4: 5.52582	Sterimol/L: 15.548

Surface and Volume Properties
Accessible surface: 490.586	Positive charged surface: 258.634	Negative charged surface: 231.952	Volume: 246.5
Hydrophobic surface: 414.194	Hydrophilic surface: 76.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.