MMsINC Database Search


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MMsINC code: MMs00102599

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OCCc1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C16H15NO/c18-11-10-13-12-17(14-6-2-1-3-7-14)16-9-5-4-8-15(13)16/h1-9,12,18H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0524 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.22514	SlogP: 3.16527	Reactive groups: 0

Topological Properties
Globularity: 0.0877145	Sterimol/B1: 3.16264	Sterimol/B2: 3.19658	Sterimol/B3: 3.45181
Sterimol/B4: 6.74384	Sterimol/L: 13.7811

Surface and Volume Properties
Accessible surface: 474.021	Positive charged surface: 284.311	Negative charged surface: 185.699	Volume: 246.25
Hydrophobic surface: 409.705	Hydrophilic surface: 64.316

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