MMsINC Database Search


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

MMsINC code: MMs03213212

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OC(C)c1ccccc1N

InChI:

InChI=1/C8H11NO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,9H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1182 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.20399	SlogP: 1.4176	Reactive groups: 0

Topological Properties
Globularity: 0.119248	Sterimol/B1: 2.13807	Sterimol/B2: 3.72902	Sterimol/B3: 4.02302
Sterimol/B4: 4.25243	Sterimol/L: 10.0367

Surface and Volume Properties
Accessible surface: 322.113	Positive charged surface: 211.798	Negative charged surface: 110.315	Volume: 143.875
Hydrophobic surface: 209.973	Hydrophilic surface: 112.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.