MMsINC Database Search


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MMsINC code: MMs00044622

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc(N)ccc1C(=O)C

InChI:

InChI=1/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2746 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.05608	SlogP: 1.177	Reactive groups: 0

Topological Properties
Globularity: 0.0188879	Sterimol/B1: 2.33491	Sterimol/B2: 2.41174	Sterimol/B3: 3.16284
Sterimol/B4: 5.0157	Sterimol/L: 10.955

Surface and Volume Properties
Accessible surface: 329.397	Positive charged surface: 205.437	Negative charged surface: 123.96	Volume: 145
Hydrophobic surface: 193.514	Hydrophilic surface: 135.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.