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MMsINC code: MMs02159451

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C(=O)Cn1c2c(c3c1cccc3)cccc2)CC

InChI:

InChI=1/C16H15NO2/c1-2-19-16(18)11-17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1565 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.15085	SlogP: 3.624	Reactive groups: 1

Topological Properties
Globularity: 0.0638557	Sterimol/B1: 2.57977	Sterimol/B2: 3.62619	Sterimol/B3: 5.96293
Sterimol/B4: 5.96976	Sterimol/L: 13.5474

Surface and Volume Properties
Accessible surface: 492.299	Positive charged surface: 289.513	Negative charged surface: 192.612	Volume: 255.375
Hydrophobic surface: 439.488	Hydrophilic surface: 52.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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.