MMsINC Database Search


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MMsINC code: MMs03247835

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O(C)c1ccc(cc1)\C=C\CN

InChI:

InChI=1/C10H13NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,8,11H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2482 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.606	SlogP: 1.6671	Reactive groups: 0

Topological Properties
Globularity: 0.0197092	Sterimol/B1: 2.21	Sterimol/B2: 2.72656	Sterimol/B3: 2.79334
Sterimol/B4: 5.29902	Sterimol/L: 13.8701

Surface and Volume Properties
Accessible surface: 396.204	Positive charged surface: 280.568	Negative charged surface: 115.636	Volume: 177.875
Hydrophobic surface: 297.758	Hydrophilic surface: 98.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03247836
PUBCHEM-ZINC05358624