MMsINC Database Search


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MMsINC code: MMs03260835

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7092 kcal/mol

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

Topological Properties
Globularity: 0.164694	Sterimol/B1: 2.30111	Sterimol/B2: 2.52603	Sterimol/B3: 4.75615
Sterimol/B4: 5.30832	Sterimol/L: 10.7595

Surface and Volume Properties
Accessible surface: 358.581	Positive charged surface: 201.486	Negative charged surface: 157.095	Volume: 165
Hydrophobic surface: 242.697	Hydrophilic surface: 115.884

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

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Ions/Tautomers related molecules: no related molecules available.