MMsINC Database Search


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MMsINC code: MMs00305651

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O(CC=C)c1ccccc1N

InChI:

InChI=1/C9H11NO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6708 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.65237	SlogP: 1.8336	Reactive groups: 0

Topological Properties
Globularity: 0.0277379	Sterimol/B1: 2.12643	Sterimol/B2: 3.04073	Sterimol/B3: 4.23615
Sterimol/B4: 4.37664	Sterimol/L: 12.166

Surface and Volume Properties
Accessible surface: 360.989	Positive charged surface: 226.181	Negative charged surface: 134.808	Volume: 160.375
Hydrophobic surface: 240.992	Hydrophilic surface: 119.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.