MMsINC Database Search


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MMsINC code: MMs00547366

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N

InChI:

InChI=1/C9H9NO3/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2255 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.8866	SlogP: 0.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0256121	Sterimol/B1: 2.81513	Sterimol/B2: 2.97286	Sterimol/B3: 3.07814
Sterimol/B4: 4.89657	Sterimol/L: 11.9588

Surface and Volume Properties
Accessible surface: 348.043	Positive charged surface: 236.48	Negative charged surface: 111.563	Volume: 160.625
Hydrophobic surface: 227.484	Hydrophilic surface: 120.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.