MMsINC Database Search


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MMsINC code: MMs00489088

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc(C)c1CC=C(C)C)cccc2

InChI:

InChI=1/C16H17NO2/c1-10(2)8-9-12-11(3)17-14-7-5-4-6-13(14)15(12)16(18)19/h4-8H,9H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4357 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.33562	SlogP: 2.41539	Reactive groups: 0

Topological Properties
Globularity: 0.114342	Sterimol/B1: 2.2187	Sterimol/B2: 3.61791	Sterimol/B3: 4.15568
Sterimol/B4: 7.64686	Sterimol/L: 13.9188

Surface and Volume Properties
Accessible surface: 477.275	Positive charged surface: 266.437	Negative charged surface: 206.032	Volume: 258.875
Hydrophobic surface: 392.753	Hydrophilic surface: 84.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00489087
CHEMBLOCK-ZINC00051136