MMsINC Database Search


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MMsINC code: MMs00006721

Type: Neutral
Formula: C₆H₇NO

SMILES:

[O-][n+]1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7739 kcal/mol

Physical Properties
Molecular Weight: 109.128 g/mol	logS: -0.6205	SlogP: 0.62842	Reactive groups: 0

Topological Properties
Globularity: 0.0310514	Sterimol/B1: 2.10256	Sterimol/B2: 2.51212	Sterimol/B3: 3.76879
Sterimol/B4: 4.01879	Sterimol/L: 8.75927

Surface and Volume Properties
Accessible surface: 282.526	Positive charged surface: 134.752	Negative charged surface: 147.773	Volume: 112.25
Hydrophobic surface: 238.213	Hydrophilic surface: 44.313

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.