MMsINC Database Search


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MMsINC code: MMs03268304

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1\C=N\c1cc(ccc1O)CCC

InChI:

InChI=1/C16H17NO2/c1-2-5-12-8-9-16(19)14(10-12)17-11-13-6-3-4-7-15(13)18/h3-4,6-11,18-19H,2,5H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.972 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.09008	SlogP: 3.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0333796	Sterimol/B1: 2.34115	Sterimol/B2: 2.72846	Sterimol/B3: 3.01098
Sterimol/B4: 7.59495	Sterimol/L: 15.5514

Surface and Volume Properties
Accessible surface: 514.21	Positive charged surface: 335.025	Negative charged surface: 179.184	Volume: 260.875
Hydrophobic surface: 400.675	Hydrophilic surface: 113.535

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.