MMsINC Database Search


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MMsINC code: MMs00024870

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0702 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.68738	SlogP: 0.7941	Reactive groups: 0

Topological Properties
Globularity: 0.0114334	Sterimol/B1: 2.37401	Sterimol/B2: 2.37638	Sterimol/B3: 3.37875
Sterimol/B4: 4.77932	Sterimol/L: 11.7052

Surface and Volume Properties
Accessible surface: 335.881	Positive charged surface: 220.515	Negative charged surface: 115.366	Volume: 146.5
Hydrophobic surface: 221.033	Hydrophilic surface: 114.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.