MMsINC Database Search


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

MMsINC code: MMs03241133

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(C)c1ccccc1)C(=O)c1ccc(N)cc1

InChI:

InChI=1/C15H15NO2/c1-11(12-5-3-2-4-6-12)18-15(17)13-7-9-14(16)10-8-13/h2-11H,16H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7068 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.5826	SlogP: 3.2823	Reactive groups: 0

Topological Properties
Globularity: 0.062891	Sterimol/B1: 2.21962	Sterimol/B2: 2.28284	Sterimol/B3: 4.8264
Sterimol/B4: 6.30802	Sterimol/L: 14.9848

Surface and Volume Properties
Accessible surface: 488.333	Positive charged surface: 282.837	Negative charged surface: 205.496	Volume: 245.75
Hydrophobic surface: 375.166	Hydrophilic surface: 113.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.