MMsINC Database Search


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

MMsINC code: MMs02677430

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1cc(ccc1O)CC#N

InChI:

InChI=1/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7447 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.48571	SlogP: 1.46685	Reactive groups: 0

Topological Properties
Globularity: 0.0900339	Sterimol/B1: 1.969	Sterimol/B2: 2.59648	Sterimol/B3: 3.69186
Sterimol/B4: 6.55367	Sterimol/L: 10.3463

Surface and Volume Properties
Accessible surface: 363.732	Positive charged surface: 241.437	Negative charged surface: 122.295	Volume: 159.625
Hydrophobic surface: 228.68	Hydrophilic surface: 135.052

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.