MMsINC Database Search


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

MMsINC code: MMs00294741

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-13(21)20-19(15-8-3-2-4-9-15)18-16-10-6-5-7-14(16)11-12-17(18)22/h2-12,19,22H,1H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7922 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.8222	SlogP: 3.8664	Reactive groups: 0

Topological Properties
Globularity: 0.348303	Sterimol/B1: 2.22973	Sterimol/B2: 2.90025	Sterimol/B3: 6.16722
Sterimol/B4: 9.51665	Sterimol/L: 12.3713

Surface and Volume Properties
Accessible surface: 515.466	Positive charged surface: 278.847	Negative charged surface: 228.587	Volume: 288
Hydrophobic surface: 457.406	Hydrophilic surface: 58.06

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