MMsINC Database Search


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MMsINC code: MMs03003473

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cc(ccc1O)\C=N\CCCCO

InChI:

InChI=1/C12H17NO3/c1-16-12-8-10(4-5-11(12)15)9-13-6-2-3-7-14/h4-5,8-9,14-15H,2-3,6-7H2,1H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9041 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.37519	SlogP: 1.5922	Reactive groups: 0

Topological Properties
Globularity: 0.0383308	Sterimol/B1: 2.02469	Sterimol/B2: 2.89468	Sterimol/B3: 3.83845
Sterimol/B4: 7.00267	Sterimol/L: 15.819

Surface and Volume Properties
Accessible surface: 494.133	Positive charged surface: 386.457	Negative charged surface: 107.676	Volume: 228.625
Hydrophobic surface: 363.263	Hydrophilic surface: 130.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.