MMsINC Database Search


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MMsINC code: MMs03019040

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])C(C)c1ccc(NCC#C)cc1

InChI:

InChI=1/C12H13NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h1,4-7,9,13H,8H2,2H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0871 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.59308	SlogP: 0.585108	Reactive groups: 0

Topological Properties
Globularity: 0.0660427	Sterimol/B1: 2.36417	Sterimol/B2: 3.10202	Sterimol/B3: 4.26141
Sterimol/B4: 5.36752	Sterimol/L: 14.8086

Surface and Volume Properties
Accessible surface: 436.048	Positive charged surface: 219.214	Negative charged surface: 216.834	Volume: 208.75
Hydrophobic surface: 296.757	Hydrophilic surface: 139.291

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

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:

MMs03019039
PUBCHEM-ZINC03601674