MMsINC Database Search


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

MMsINC code: MMs02546884

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C(CC#N)c1ccc(cc1)CC

InChI:

InChI=1/C11H11NO/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5258 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.93822	SlogP: 2.34535	Reactive groups: 0

Topological Properties
Globularity: 0.0478978	Sterimol/B1: 2.06913	Sterimol/B2: 3.25655	Sterimol/B3: 3.44685
Sterimol/B4: 4.25723	Sterimol/L: 14.2057

Surface and Volume Properties
Accessible surface: 390.676	Positive charged surface: 226.5	Negative charged surface: 164.176	Volume: 180.5
Hydrophobic surface: 254.235	Hydrophilic surface: 136.441

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.