MMsINC Database Search


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MMsINC code: MMs03089902

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1ccc(cc1)C\C=N\O

InChI:

InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4982 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.90573	SlogP: 1.39467	Reactive groups: 0

Topological Properties
Globularity: 0.0932072	Sterimol/B1: 2.49324	Sterimol/B2: 3.06366	Sterimol/B3: 3.14295
Sterimol/B4: 5.07906	Sterimol/L: 12.1138

Surface and Volume Properties
Accessible surface: 349.782	Positive charged surface: 220.242	Negative charged surface: 129.54	Volume: 147.125
Hydrophobic surface: 204.156	Hydrophilic surface: 145.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.