MMsINC Database Search


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

MMsINC code: MMs03218386

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O1C2C1c1c(CC2)ccc2c1nc1c(c2)cccc1

InChI:

InChI=1/C17H13NO/c1-2-4-13-11(3-1)9-12-6-5-10-7-8-14-17(19-14)15(10)16(12)18-13/h1-6,9,14,17H,7-8H2/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0682 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.47078	SlogP: 3.86957	Reactive groups: 1

Topological Properties
Globularity: 0.0231463	Sterimol/B1: 3.04084	Sterimol/B2: 3.15188	Sterimol/B3: 4.11734
Sterimol/B4: 5.18578	Sterimol/L: 14.1119

Surface and Volume Properties
Accessible surface: 456.314	Positive charged surface: 259.378	Negative charged surface: 185.865	Volume: 243.5
Hydrophobic surface: 417.288	Hydrophilic surface: 39.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.