MMsINC Database Search


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MMsINC code: MMs02675491

Type: Neutral
Formula: C₇H₉NO

SMILES:

[O-][n+]1ccc(cc1C)C

InChI:

InChI=1/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3821 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -1.24734	SlogP: 0.93684	Reactive groups: 0

Topological Properties
Globularity: 0.0411462	Sterimol/B1: 2.51228	Sterimol/B2: 2.51302	Sterimol/B3: 2.60419
Sterimol/B4: 5.23915	Sterimol/L: 9.48673

Surface and Volume Properties
Accessible surface: 308.752	Positive charged surface: 163.786	Negative charged surface: 144.966	Volume: 130.125
Hydrophobic surface: 273.24	Hydrophilic surface: 35.512

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.