MMsINC Database Search


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

MMsINC code: MMs02360814

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1cc(C)c(cc1)C#N

InChI:

InChI=1/C8H7NO/c1-6-4-8(10)3-2-7(6)5-9/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8745 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.84778	SlogP: 1.5723	Reactive groups: 0

Topological Properties
Globularity: 0.0326152	Sterimol/B1: 2.16477	Sterimol/B2: 2.44497	Sterimol/B3: 2.502
Sterimol/B4: 5.49728	Sterimol/L: 9.62364

Surface and Volume Properties
Accessible surface: 316.31	Positive charged surface: 171.568	Negative charged surface: 144.742	Volume: 134.125
Hydrophobic surface: 195.608	Hydrophilic surface: 120.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.