MMsINC Database Search


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

MMsINC code: MMs00092064

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15NO3/c1-11-6-2-5-9-14(11)18-16(19)15-10-12-7-3-4-8-13(12)17(20)21-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3862 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.10738	SlogP: 2.71519	Reactive groups: 0

Topological Properties
Globularity: 0.0174297	Sterimol/B1: 2.20833	Sterimol/B2: 2.54473	Sterimol/B3: 3.22463
Sterimol/B4: 7.14129	Sterimol/L: 16.3796

Surface and Volume Properties
Accessible surface: 506.545	Positive charged surface: 279.171	Negative charged surface: 227.374	Volume: 268.125
Hydrophobic surface: 414.505	Hydrophilic surface: 92.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.