MMsINC Database Search


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

MMsINC code: MMs02236856

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O=C1c2c(cccc2)C(N(C(=O)C)C(=O)C)=C1c1ccccc1

InChI:

InChI=1/C19H15NO3/c1-12(21)20(13(2)22)18-15-10-6-7-11-16(15)19(23)17(18)14-8-4-3-5-9-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.873 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.62966	SlogP: 3.1462	Reactive groups: 1

Topological Properties
Globularity: 0.178563	Sterimol/B1: 2.13708	Sterimol/B2: 2.40159	Sterimol/B3: 5.69023
Sterimol/B4: 8.20741	Sterimol/L: 13.9293

Surface and Volume Properties
Accessible surface: 509.425	Positive charged surface: 277.137	Negative charged surface: 232.288	Volume: 291.625
Hydrophobic surface: 429.314	Hydrophilic surface: 80.111

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.