MMsINC Database Search


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MMsINC code: MMs02340689

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2cc(ccc2nc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C15H13NO2/c1-2-17-13-6-3-11(4-7-13)12-5-8-14-15(9-12)18-10-16-14/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7613 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.81886	SlogP: 3.8935	Reactive groups: 0

Topological Properties
Globularity: 0.00652163	Sterimol/B1: 2.37541	Sterimol/B2: 2.37587	Sterimol/B3: 3.35013
Sterimol/B4: 4.51831	Sterimol/L: 16.3944

Surface and Volume Properties
Accessible surface: 466.989	Positive charged surface: 281.247	Negative charged surface: 174.671	Volume: 235.375
Hydrophobic surface: 353.397	Hydrophilic surface: 113.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.