MMsINC Database Search


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MMsINC code: MMs02862178

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cccc(C(=O)C)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0124 kcal/mol

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

Topological Properties
Globularity: 0.0247592	Sterimol/B1: 2.31496	Sterimol/B2: 2.43521	Sterimol/B3: 4.13753
Sterimol/B4: 4.54374	Sterimol/L: 10.2651

Surface and Volume Properties
Accessible surface: 321.782	Positive charged surface: 202.204	Negative charged surface: 119.578	Volume: 144.625
Hydrophobic surface: 200.633	Hydrophilic surface: 121.149

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.