MMsINC Database Search


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

MMsINC code: MMs02546297

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(CC)c1cc(ccc1O)CC#N

InChI:

InChI=1/C10H11NO2/c1-2-13-10-7-8(5-6-11)3-4-9(10)12/h3-4,7,12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.455 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.81292	SlogP: 1.85695	Reactive groups: 0

Topological Properties
Globularity: 0.0659176	Sterimol/B1: 2.63901	Sterimol/B2: 3.67037	Sterimol/B3: 3.77
Sterimol/B4: 5.53876	Sterimol/L: 11.0285

Surface and Volume Properties
Accessible surface: 398.534	Positive charged surface: 258.589	Negative charged surface: 139.944	Volume: 178.25
Hydrophobic surface: 243.206	Hydrophilic surface: 155.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.