MMsINC Database Search


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

MMsINC code: MMs02843456

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

OC(C(O)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H17NO3/c1-11(18)17-14-9-7-13(8-10-14)16(20)15(19)12-5-3-2-4-6-12/h2-10,15-16,19-20H,1H3,(H,17,18)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3471 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.93071	SlogP: 2.603	Reactive groups: 0

Topological Properties
Globularity: 0.0306538	Sterimol/B1: 2.37048	Sterimol/B2: 3.37433	Sterimol/B3: 3.80469
Sterimol/B4: 4.38677	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 505.088	Positive charged surface: 291.317	Negative charged surface: 213.77	Volume: 264.75
Hydrophobic surface: 390.278	Hydrophilic surface: 114.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.