MMsINC Database Search


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MMsINC code: MMs00057260

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1c2c(OCC1)cccc2C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4616 kcal/mol

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

Topological Properties
Globularity: 0.0364564	Sterimol/B1: 2.42172	Sterimol/B2: 2.851	Sterimol/B3: 2.97481
Sterimol/B4: 6.47663	Sterimol/L: 10.6912

Surface and Volume Properties
Accessible surface: 350.183	Positive charged surface: 245.801	Negative charged surface: 104.382	Volume: 160.125
Hydrophobic surface: 240.684	Hydrophilic surface: 109.499

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.