MMsINC Database Search


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MMsINC code: MMs00811926

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1cc(ccc1OC)/C(=N\O)/CC

InChI:

InChI=1/C11H15NO3/c1-4-9(12-13)8-5-6-10(14-2)11(7-8)15-3/h5-7,13H,4H2,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7858 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.8149	SlogP: 2.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0517115	Sterimol/B1: 2.05551	Sterimol/B2: 2.47119	Sterimol/B3: 3.43111
Sterimol/B4: 7.01898	Sterimol/L: 12.2603

Surface and Volume Properties
Accessible surface: 431.606	Positive charged surface: 323.659	Negative charged surface: 107.947	Volume: 208.125
Hydrophobic surface: 322.595	Hydrophilic surface: 109.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.