MMsINC Database Search


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MMsINC code: MMs02992304

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)\C=N\C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1383 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.35442	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0587444	Sterimol/B1: 2.08472	Sterimol/B2: 3.61756	Sterimol/B3: 3.6177
Sterimol/B4: 9.03994	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 539.981	Positive charged surface: 384.427	Negative charged surface: 155.554	Volume: 264.875
Hydrophobic surface: 498.873	Hydrophilic surface: 41.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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.