MMsINC Database Search


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

MMsINC code: MMs02186098

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O1C(CCC=C1C#N)c1ccccc1

InChI:

InChI=1/C12H11NO/c13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10/h1-3,5-7,12H,4,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2587 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.56057	SlogP: 3.04108	Reactive groups: 0

Topological Properties
Globularity: 0.105852	Sterimol/B1: 3.05721	Sterimol/B2: 3.23058	Sterimol/B3: 3.97706
Sterimol/B4: 4.59735	Sterimol/L: 12.0078

Surface and Volume Properties
Accessible surface: 402.479	Positive charged surface: 232.264	Negative charged surface: 170.214	Volume: 190.375
Hydrophobic surface: 301.123	Hydrophilic surface: 101.356

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.