MMsINC Database Search


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

MMsINC code: MMs02675786

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(CC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H17NO3/c1-12-7-9-14(10-8-12)18-17(21)16(20)11-15(19)13-5-3-2-4-6-13/h2-10,16,20H,11H2,1H3,(H,18,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1893 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.83952	SlogP: 2.56742	Reactive groups: 0

Topological Properties
Globularity: 0.0552438	Sterimol/B1: 3.30944	Sterimol/B2: 3.60185	Sterimol/B3: 4.2751
Sterimol/B4: 5.80261	Sterimol/L: 17.6546

Surface and Volume Properties
Accessible surface: 547.349	Positive charged surface: 312.976	Negative charged surface: 234.373	Volume: 278.5
Hydrophobic surface: 440.272	Hydrophilic surface: 107.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.