MMsINC Database Search


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MMsINC code: MMs02314675

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

Oc1ccccc1\C=N\C(=O)C

InChI:

InChI=1/C9H9NO2/c1-7(11)10-6-8-4-2-3-5-9(8)12/h2-6,12H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2277 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.51848	SlogP: 1.3576	Reactive groups: 0

Topological Properties
Globularity: 0.0130996	Sterimol/B1: 2.1362	Sterimol/B2: 2.49944	Sterimol/B3: 3.54627
Sterimol/B4: 4.28771	Sterimol/L: 12.238

Surface and Volume Properties
Accessible surface: 362.324	Positive charged surface: 220.166	Negative charged surface: 142.158	Volume: 160.25
Hydrophobic surface: 264.235	Hydrophilic surface: 98.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.