MMsINC Database Search


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

MMsINC code: MMs01526449

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC(=O)c1[nH]c2cc(ccc2c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4539 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.22348	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 4.26606e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10466	Sterimol/B3: 3.50735
Sterimol/B4: 5.35618	Sterimol/L: 15.2157

Surface and Volume Properties
Accessible surface: 459.019	Positive charged surface: 215.606	Negative charged surface: 226.499	Volume: 226.375
Hydrophobic surface: 328.419	Hydrophilic surface: 130.6

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01526450
ENAMINE-ZINC03748671