MMsINC Database Search


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MMsINC code: MMs00139586

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(=O)CCc1n(CCC)c(cc1)-c1ccccc1

InChI:

InChI=1/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6557 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.71198	SlogP: 3.84867	Reactive groups: 0

Topological Properties
Globularity: 0.0517315	Sterimol/B1: 2.10719	Sterimol/B2: 2.95031	Sterimol/B3: 3.07106
Sterimol/B4: 8.16202	Sterimol/L: 15.2879

Surface and Volume Properties
Accessible surface: 492.522	Positive charged surface: 292.81	Negative charged surface: 199.712	Volume: 267.625
Hydrophobic surface: 361.632	Hydrophilic surface: 130.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00139587
ASINEX-ZINC00559575