MMsINC Database Search


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MMsINC code: MMs02145962

Type: Ionized
Formula: C₁₅H₁₆NO₂-

SMILES:

O=C([O-])c1cc(cnc1)C#CCC1CCCCC1

InChI:

InChI=1/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2214 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -4.56848	SlogP: 1.76701	Reactive groups: 0

Topological Properties
Globularity: 0.0369236	Sterimol/B1: 3.15102	Sterimol/B2: 3.2413	Sterimol/B3: 3.31155
Sterimol/B4: 4.55482	Sterimol/L: 16.3347

Surface and Volume Properties
Accessible surface: 500.451	Positive charged surface: 332.648	Negative charged surface: 167.803	Volume: 247.75
Hydrophobic surface: 376.1	Hydrophilic surface: 124.351

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:

MMs02145961
MAYBRIDGE-ZINC00170692