MMsINC Database Search


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

MMsINC code: MMs00832393

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C17H15NO3/c1-11-16(17(20)21-2)14-10-13(19)8-9-15(14)18(11)12-6-4-3-5-7-12/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2465 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.72582	SlogP: 3.43112	Reactive groups: 0

Topological Properties
Globularity: 0.0765047	Sterimol/B1: 2.13166	Sterimol/B2: 2.86025	Sterimol/B3: 3.81909
Sterimol/B4: 8.68674	Sterimol/L: 14.2201

Surface and Volume Properties
Accessible surface: 519.345	Positive charged surface: 310.713	Negative charged surface: 203.096	Volume: 271.25
Hydrophobic surface: 428.847	Hydrophilic surface: 90.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.