MMsINC Database Search


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MMsINC code: MMs02297233

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2cc(ccc2nc1-c1ccccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4028 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -5.22485	SlogP: 3.81182	Reactive groups: 0

Topological Properties
Globularity: 0.00747672	Sterimol/B1: 2.37405	Sterimol/B2: 2.51257	Sterimol/B3: 4.38653
Sterimol/B4: 5.55521	Sterimol/L: 14.7096

Surface and Volume Properties
Accessible surface: 476.434	Positive charged surface: 309.397	Negative charged surface: 167.037	Volume: 235.625
Hydrophobic surface: 439.685	Hydrophilic surface: 36.749

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.