MMsINC Database Search


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MMsINC code: MMs03188691

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccc(cc1/C(=N\O)/C)C

InChI:

InChI=1/C9H11NO2/c1-6-3-4-9(11)8(5-6)7(2)10-12/h3-5,11-12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3509 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.62434	SlogP: 1.89882	Reactive groups: 0

Topological Properties
Globularity: 0.0268851	Sterimol/B1: 2.06147	Sterimol/B2: 2.52099	Sterimol/B3: 2.58897
Sterimol/B4: 5.76591	Sterimol/L: 11.5402

Surface and Volume Properties
Accessible surface: 365.717	Positive charged surface: 231.105	Negative charged surface: 134.612	Volume: 164.25
Hydrophobic surface: 255.536	Hydrophilic surface: 110.181

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.