MMsINC Database Search


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

MMsINC code: MMs01252538

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

Oc1cc(ccc1)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H11NO2/c17-11-5-3-4-10(8-11)9-13-12-6-1-2-7-14(12)16-15(13)18/h1-9,17H,(H,16,18)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8416 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.63073	SlogP: 2.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0416471	Sterimol/B1: 2.67735	Sterimol/B2: 2.82209	Sterimol/B3: 3.19049
Sterimol/B4: 5.21143	Sterimol/L: 14.3511

Surface and Volume Properties
Accessible surface: 447.273	Positive charged surface: 255.594	Negative charged surface: 191.679	Volume: 227.375
Hydrophobic surface: 336.258	Hydrophilic surface: 111.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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.