MMsINC Database Search


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MMsINC code: MMs00855324

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

O=C([O-])CCc1n(C(C)C)c(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9766 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.09787	SlogP: 2.51397	Reactive groups: 0

Topological Properties
Globularity: 0.1529	Sterimol/B1: 2.50256	Sterimol/B2: 2.50455	Sterimol/B3: 4.76867
Sterimol/B4: 6.84123	Sterimol/L: 14.9373

Surface and Volume Properties
Accessible surface: 496.467	Positive charged surface: 280.092	Negative charged surface: 216.375	Volume: 267
Hydrophobic surface: 366.097	Hydrophilic surface: 130.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00855323
CHEMDIV-ZINC00559574