MMsINC Database Search


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

MMsINC code: MMs02662677

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)c1cc(ccc1C)C

InChI:

InChI=1/C14H13NO2/c1-10-5-6-11(2)13(8-10)17-14(16)12-4-3-7-15-9-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.325 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.87519	SlogP: 2.91764	Reactive groups: 0

Topological Properties
Globularity: 0.0739121	Sterimol/B1: 2.38675	Sterimol/B2: 3.58241	Sterimol/B3: 3.61045
Sterimol/B4: 6.83263	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 454.754	Positive charged surface: 288.625	Negative charged surface: 166.13	Volume: 226.75
Hydrophobic surface: 413.237	Hydrophilic surface: 41.517

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