MMsINC Database Search


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MMsINC code: MMs03320849

Type: Neutral
Formula: C₈H₉NO

SMILES:

O(C(=N)C)c1ccccc1

InChI:

InChI=1/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9936 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.93916	SlogP: 2.06257	Reactive groups: 1

Topological Properties
Globularity: 0.0754127	Sterimol/B1: 2.55611	Sterimol/B2: 3.37991	Sterimol/B3: 3.58499
Sterimol/B4: 3.83267	Sterimol/L: 10.9699

Surface and Volume Properties
Accessible surface: 331.264	Positive charged surface: 199.641	Negative charged surface: 131.623	Volume: 142.5
Hydrophobic surface: 275.445	Hydrophilic surface: 55.819

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

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Ions/Tautomers related molecules: no related molecules available.