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MMsINC code: MMs02371007

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O1C(CC([NH+]2CCCCC2)C1=O)c1ccccc1

InChI:

InChI=1/C15H19NO2/c17-15-13(16-9-5-2-6-10-16)11-14(18-15)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1171 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.74487	SlogP: 1.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0877287	Sterimol/B1: 2.87151	Sterimol/B2: 3.59976	Sterimol/B3: 4.33757
Sterimol/B4: 5.29794	Sterimol/L: 14.7603

Surface and Volume Properties
Accessible surface: 481.123	Positive charged surface: 335.404	Negative charged surface: 145.719	Volume: 254.625
Hydrophobic surface: 411.324	Hydrophilic surface: 69.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02371006
NCID-ZINC01842994