MMsINC Database Search


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MMsINC code: MMs00124525

Type: Tautomer
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(Nc1ccccc1)\C=C(\O)/C(C)(C)C

InChI:

InChI=1/C13H17NO2/c1-13(2,3)11(15)9-12(16)14-10-7-5-4-6-8-10/h4-9,15H,1-3H3,(H,14,16)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.052 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.37954	SlogP: 3.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0904078	Sterimol/B1: 2.11145	Sterimol/B2: 2.61754	Sterimol/B3: 4.7092
Sterimol/B4: 5.52135	Sterimol/L: 13.1062

Surface and Volume Properties
Accessible surface: 438.438	Positive charged surface: 273.708	Negative charged surface: 164.73	Volume: 223.75
Hydrophobic surface: 327.96	Hydrophilic surface: 110.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs00124521
ASINEX-ZINC00363057