MMsINC Database Search


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

MMsINC code: MMs02396801

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(\C(=N/O)\C)c1ccccc1

InChI:

InChI=1/C9H11NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,9,11-12H,1H3/b10-7+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2894 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.30983	SlogP: 1.6656	Reactive groups: 0

Topological Properties
Globularity: 0.179633	Sterimol/B1: 2.3719	Sterimol/B2: 2.46335	Sterimol/B3: 4.64375
Sterimol/B4: 4.87788	Sterimol/L: 11.1189

Surface and Volume Properties
Accessible surface: 358.746	Positive charged surface: 202.869	Negative charged surface: 155.877	Volume: 163.875
Hydrophobic surface: 239.219	Hydrophilic surface: 119.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.