MMsINC Database Search


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MMsINC code: MMs02371002

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O1C(CC(N2CCCCC2)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/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7092 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -2.76926	SlogP: 2.6246	Reactive groups: 0

Topological Properties
Globularity: 0.056025	Sterimol/B1: 2.95135	Sterimol/B2: 3.67934	Sterimol/B3: 3.88151
Sterimol/B4: 4.00268	Sterimol/L: 15.0466

Surface and Volume Properties
Accessible surface: 471.896	Positive charged surface: 315.003	Negative charged surface: 156.893	Volume: 250.625
Hydrophobic surface: 419.53	Hydrophilic surface: 52.366

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

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Ions/Tautomers related molecules

MMs02371003
NCID-ZINC01842989