MMsINC Database Search


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MMsINC code: MMs02348385

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])CC(C(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15NO2/c18-12-16(14-9-5-2-6-10-14)15(11-17(19)20)13-7-3-1-4-8-13/h1-10,15-16H,11H2,(H,19,20)/p-1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.818 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.51398	SlogP: 2.21758	Reactive groups: 0

Topological Properties
Globularity: 0.167394	Sterimol/B1: 3.28256	Sterimol/B2: 4.31628	Sterimol/B3: 4.71691
Sterimol/B4: 5.6229	Sterimol/L: 14.4772

Surface and Volume Properties
Accessible surface: 491.835	Positive charged surface: 238.547	Negative charged surface: 253.288	Volume: 266.875
Hydrophobic surface: 350.839	Hydrophilic surface: 140.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02348384
NCID-ZINC01724381