MMsINC Database Search


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MMsINC code: MMs00091888

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1c2CCCCc2nc2c1cc(cc2)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-13-11(8-9)14(15(17)18)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4059 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.766	SlogP: 1.78546	Reactive groups: 0

Topological Properties
Globularity: 0.0346073	Sterimol/B1: 2.91026	Sterimol/B2: 2.94951	Sterimol/B3: 4.53143
Sterimol/B4: 4.97792	Sterimol/L: 13.4577

Surface and Volume Properties
Accessible surface: 451.392	Positive charged surface: 264.877	Negative charged surface: 181.204	Volume: 234.25
Hydrophobic surface: 361.477	Hydrophilic surface: 89.915

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:

MMs00091887
ASINEX-ZINC00204521