MMsINC Database Search


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MMsINC code: MMs02364785

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1cc(NC(=O)\C(=C/C)\C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1932 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.0686	SlogP: 2.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0535012	Sterimol/B1: 2.21377	Sterimol/B2: 2.44012	Sterimol/B3: 3.71691
Sterimol/B4: 5.87018	Sterimol/L: 12.387

Surface and Volume Properties
Accessible surface: 412.686	Positive charged surface: 253.604	Negative charged surface: 159.082	Volume: 193
Hydrophobic surface: 319.501	Hydrophilic surface: 93.185

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: no related molecules available.