MMsINC Database Search


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MMsINC code: MMs03071369

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2CC)C1CC1

InChI:

InChI=1/C15H15NO2/c1-2-9-4-3-5-11-12(15(17)18)8-13(10-6-7-10)16-14(9)11/h3-5,8,10H,2,6-7H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0897 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.49385	SlogP: 2.03807	Reactive groups: 0

Topological Properties
Globularity: 0.0744643	Sterimol/B1: 2.24254	Sterimol/B2: 2.55624	Sterimol/B3: 3.81907
Sterimol/B4: 9.25188	Sterimol/L: 12.2862

Surface and Volume Properties
Accessible surface: 461.808	Positive charged surface: 258.018	Negative charged surface: 198.386	Volume: 241.75
Hydrophobic surface: 311.925	Hydrophilic surface: 149.883

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:

MMs03071368
PUBCHEM-ZINC03756713