MMsINC Database Search


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

MMsINC code: MMs02704660

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)Cc1ccccc1

InChI:

InChI=1/C16H15NO3/c1-12(18)17-15-9-7-14(8-10-15)16(19)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1807 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.74396	SlogP: 3.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0440745	Sterimol/B1: 2.46367	Sterimol/B2: 3.61847	Sterimol/B3: 3.74135
Sterimol/B4: 6.4955	Sterimol/L: 16.6509

Surface and Volume Properties
Accessible surface: 534.936	Positive charged surface: 311.129	Negative charged surface: 223.807	Volume: 263.5
Hydrophobic surface: 439.249	Hydrophilic surface: 95.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.