MMsINC Database Search


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MMsINC code: MMs03462709

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1ccccc1\C=N\C(C)C

InChI:

InChI=1/C10H13NO/c1-8(2)11-7-9-5-3-4-6-10(9)12/h3-8,12H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2943 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.77823	SlogP: 2.2195	Reactive groups: 0

Topological Properties
Globularity: 0.0912605	Sterimol/B1: 2.40575	Sterimol/B2: 3.60683	Sterimol/B3: 4.15462
Sterimol/B4: 4.82513	Sterimol/L: 12.1562

Surface and Volume Properties
Accessible surface: 388.803	Positive charged surface: 259.431	Negative charged surface: 129.372	Volume: 177.375
Hydrophobic surface: 300.745	Hydrophilic surface: 88.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.