MMsINC Database Search


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MMsINC code: MMs03037255

Type: Neutral
Formula: C₈H₁₀NO+

SMILES:

OC\C=C\[n+]1ccccc1

InChI:

InChI=1/C8H10NO/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/q+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8075 kcal/mol

Physical Properties
Molecular Weight: 136.174 g/mol	logS: -0.06639	SlogP: 0.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0213957	Sterimol/B1: 2.46989	Sterimol/B2: 2.73646	Sterimol/B3: 3.49936
Sterimol/B4: 4.18293	Sterimol/L: 11.8303

Surface and Volume Properties
Accessible surface: 335.309	Positive charged surface: 244.15	Negative charged surface: 91.1595	Volume: 145.125
Hydrophobic surface: 209.499	Hydrophilic surface: 125.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.