MMsINC Database Search


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

MMsINC code: MMs01406407

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O(c1ccccc1C(OCC#N)=O)c1ccccc1

InChI:

InChI=1/C15H11NO3/c16-10-11-18-15(17)13-8-4-5-9-14(13)19-12-6-2-1-3-7-12/h1-9H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0606 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.92669	SlogP: 3.15928	Reactive groups: 0

Topological Properties
Globularity: 0.0678455	Sterimol/B1: 2.92362	Sterimol/B2: 3.42463	Sterimol/B3: 3.59841
Sterimol/B4: 6.36658	Sterimol/L: 16.0979

Surface and Volume Properties
Accessible surface: 488.917	Positive charged surface: 277.691	Negative charged surface: 211.226	Volume: 241.875
Hydrophobic surface: 357.482	Hydrophilic surface: 131.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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.