MMsINC Database Search


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MMsINC code: MMs00007340

Type: Neutral
Formula: C₆H₇NO

SMILES:

[O-][n+]1ccc(cc1)C

InChI:

InChI=1/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5379 kcal/mol

Physical Properties
Molecular Weight: 109.128 g/mol	logS: -0.93395	SlogP: 0.62842	Reactive groups: 0

Topological Properties
Globularity: 0.0297876	Sterimol/B1: 2.10195	Sterimol/B2: 2.51216	Sterimol/B3: 3.62199
Sterimol/B4: 3.62237	Sterimol/L: 9.43561

Surface and Volume Properties
Accessible surface: 283.595	Positive charged surface: 134.877	Negative charged surface: 148.718	Volume: 111.625
Hydrophobic surface: 240.24	Hydrophilic surface: 43.355

Pharmacophoric Properties
Hydrogen bond donors: 0	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.