MMsINC Database Search


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

MMsINC code: MMs01313237

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O=C/1N(Cc2ccccc2)C(=O)c2c(cccc2)\C\1=C\OCC

InChI:

InChI=1/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2242 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.33286	SlogP: 3.513	Reactive groups: 0

Topological Properties
Globularity: 0.107525	Sterimol/B1: 1.97357	Sterimol/B2: 3.73386	Sterimol/B3: 3.79725
Sterimol/B4: 10.8586	Sterimol/L: 13.2729

Surface and Volume Properties
Accessible surface: 549.814	Positive charged surface: 333.414	Negative charged surface: 216.4	Volume: 300.25
Hydrophobic surface: 477.341	Hydrophilic surface: 72.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.