MMsINC Database Search


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

MMsINC code: MMs00095237

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

Oc1c2ncccc2c(cc1)COCc1ccccc1

InChI:

InChI=1/C17H15NO2/c19-16-9-8-14(15-7-4-10-18-17(15)16)12-20-11-13-5-2-1-3-6-13/h1-10,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9145 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.49557	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.0540923	Sterimol/B1: 3.61345	Sterimol/B2: 3.64978	Sterimol/B3: 4.17666
Sterimol/B4: 5.10361	Sterimol/L: 16.1507

Surface and Volume Properties
Accessible surface: 519.282	Positive charged surface: 320.015	Negative charged surface: 193.571	Volume: 264.875
Hydrophobic surface: 441.474	Hydrophilic surface: 77.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.