MMsINC Database Search


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MMsINC code: MMs01385636

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=N\O

InChI:

InChI=1/C11H15NO3/c1-8(2)15-10-5-4-9(7-12-13)6-11(10)14-3/h4-8,13H,1-3H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2427 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.96139	SlogP: 2.2905	Reactive groups: 0

Topological Properties
Globularity: 0.057257	Sterimol/B1: 2.18334	Sterimol/B2: 3.20112	Sterimol/B3: 4.34626
Sterimol/B4: 7.2919	Sterimol/L: 13.4238

Surface and Volume Properties
Accessible surface: 443.18	Positive charged surface: 317.686	Negative charged surface: 125.494	Volume: 210.25
Hydrophobic surface: 293.344	Hydrophilic surface: 149.836

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.