MMsINC Database Search


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

MMsINC code: MMs00066908

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1c2c(C=C(c3ccc(N)cc3)C1=O)cccc2

InChI:

InChI=1/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1086 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.26937	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0403204	Sterimol/B1: 2.51923	Sterimol/B2: 2.73175	Sterimol/B3: 3.70992
Sterimol/B4: 5.03355	Sterimol/L: 15.0939

Surface and Volume Properties
Accessible surface: 455.325	Positive charged surface: 250.106	Negative charged surface: 205.219	Volume: 228.125
Hydrophobic surface: 340.415	Hydrophilic surface: 114.91

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