MMsINC Database Search


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MMsINC code: MMs03217602

Type: Neutral
Formula: C₉H₉NO

SMILES:

O1C2C1c1ncccc1CC2

InChI:

InChI=1/C9H9NO/c1-2-6-3-4-7-9(11-7)8(6)10-5-1/h1-2,5,7,9H,3-4H2/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6045 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -0.93034	SlogP: 1.56317	Reactive groups: 1

Topological Properties
Globularity: 0.0873953	Sterimol/B1: 2.97587	Sterimol/B2: 3.16853	Sterimol/B3: 3.47606
Sterimol/B4: 4.46648	Sterimol/L: 9.78866

Surface and Volume Properties
Accessible surface: 324.214	Positive charged surface: 220.239	Negative charged surface: 103.975	Volume: 146.875
Hydrophobic surface: 283.062	Hydrophilic surface: 41.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.