MMsINC Database Search


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MMsINC code: MMs00858477

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1C#Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C18H15NO3/c20-17(12-13-18(21)22)19-16-9-5-4-8-15(16)11-10-14-6-2-1-3-7-14/h1-9H,12-13H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1598 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.2768	SlogP: 1.55501	Reactive groups: 0

Topological Properties
Globularity: 0.00801783	Sterimol/B1: 2.36558	Sterimol/B2: 2.37789	Sterimol/B3: 5.76615
Sterimol/B4: 8.48872	Sterimol/L: 13.5874

Surface and Volume Properties
Accessible surface: 557.035	Positive charged surface: 279.546	Negative charged surface: 277.488	Volume: 289.75
Hydrophobic surface: 428.132	Hydrophilic surface: 128.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00858476
CHEMDIV-ZINC00753147