MMsINC Database Search


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

MMsINC code: MMs02342229

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C(=O)C(C#N)c1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C15H13NO2/c1-2-18-15(17)14(10-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,2H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3245 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.2851	SlogP: 3.01008	Reactive groups: 0

Topological Properties
Globularity: 0.0749811	Sterimol/B1: 2.77042	Sterimol/B2: 3.84573	Sterimol/B3: 4.48114
Sterimol/B4: 5.90297	Sterimol/L: 15.4433

Surface and Volume Properties
Accessible surface: 480.646	Positive charged surface: 267.501	Negative charged surface: 202.074	Volume: 238.625
Hydrophobic surface: 360.656	Hydrophilic surface: 119.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.