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MMsINC code: MMs03838664

Type: Tautomer
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1ccc(N\C(=C/C(=O)C)\C)cc1

InChI:

InChI=1/C11H13NO2/c1-8(7-9(2)13)12-10-3-5-11(14)6-4-10/h3-7,12,14H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1809 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.73683	SlogP: 2.2969	Reactive groups: 1

Topological Properties
Globularity: 0.110547	Sterimol/B1: 2.1438	Sterimol/B2: 3.34568	Sterimol/B3: 4.50355
Sterimol/B4: 5.22742	Sterimol/L: 13.3336

Surface and Volume Properties
Accessible surface: 407.3	Positive charged surface: 250.554	Negative charged surface: 156.747	Volume: 193.375
Hydrophobic surface: 310.297	Hydrophilic surface: 97.003

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:

MMs03838663
PUBCHEM-ZINC06691177