MMsINC Database Search


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MMsINC code: MMs00092264

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2CCCCCc2nc2c1cccc2

InChI:

InChI=1/C15H15NO2/c17-15(18)14-10-6-2-1-3-8-12(10)16-13-9-5-4-7-11(13)14/h4-5,7,9H,1-3,6,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7202 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.8073	SlogP: 1.86714	Reactive groups: 0

Topological Properties
Globularity: 0.0558877	Sterimol/B1: 3.11961	Sterimol/B2: 3.25653	Sterimol/B3: 4.48614
Sterimol/B4: 4.98291	Sterimol/L: 12.854

Surface and Volume Properties
Accessible surface: 440.739	Positive charged surface: 251.459	Negative charged surface: 183.744	Volume: 233.75
Hydrophobic surface: 353.777	Hydrophilic surface: 86.962

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:

MMs00092263
ASINEX-ZINC00206804