MMsINC Database Search


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MMsINC code: MMs02987521

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H15NO2/c17-15(16-8-10-18-11-9-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5009 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.59438	SlogP: 2.3122	Reactive groups: 0

Topological Properties
Globularity: 0.118217	Sterimol/B1: 3.18617	Sterimol/B2: 3.27293	Sterimol/B3: 4.26973
Sterimol/B4: 6.68688	Sterimol/L: 12.5684

Surface and Volume Properties
Accessible surface: 448.21	Positive charged surface: 292.986	Negative charged surface: 146.226	Volume: 235.625
Hydrophobic surface: 409.381	Hydrophilic surface: 38.829

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.