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MMsINC code: MMs03838663

Type: Neutral
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)=64.2517 kcal/mol

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

Topological Properties
Globularity: 0.127777	Sterimol/B1: 2.04728	Sterimol/B2: 2.73194	Sterimol/B3: 3.9754
Sterimol/B4: 6.01181	Sterimol/L: 12.8909

Surface and Volume Properties
Accessible surface: 408.662	Positive charged surface: 250.131	Negative charged surface: 158.531	Volume: 194.25
Hydrophobic surface: 315.099	Hydrophilic surface: 93.563

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

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Ions/Tautomers related molecules

MMs03838664
PUBCHEM-ZINC06691177