MMsINC Database Search


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MMsINC code: MMs03302372

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-7(2)11(12-14)9-6-8(3)4-5-10(9)13/h4-7,13-14H,1-3H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9093 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.02788	SlogP: 2.53492	Reactive groups: 0

Topological Properties
Globularity: 0.13584	Sterimol/B1: 2.58764	Sterimol/B2: 3.46502	Sterimol/B3: 3.75427
Sterimol/B4: 6.42133	Sterimol/L: 10.8529

Surface and Volume Properties
Accessible surface: 404.618	Positive charged surface: 260.784	Negative charged surface: 143.834	Volume: 197.375
Hydrophobic surface: 259.093	Hydrophilic surface: 145.525

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.