MMsINC Database Search


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MMsINC code: MMs03538194

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(O)ccc1CC(=O)N

InChI:

InChI=1/C8H9NO3/c9-8(12)3-5-1-2-6(10)4-7(5)11/h1-2,4,10-11H,3H2,(H2,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0333 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.97457	SlogP: 0.12557	Reactive groups: 0

Topological Properties
Globularity: 0.102998	Sterimol/B1: 2.41673	Sterimol/B2: 2.56077	Sterimol/B3: 3.63797
Sterimol/B4: 5.31175	Sterimol/L: 11.3633

Surface and Volume Properties
Accessible surface: 351.356	Positive charged surface: 227.866	Negative charged surface: 123.491	Volume: 152
Hydrophobic surface: 153.157	Hydrophilic surface: 198.199

Pharmacophoric Properties
Hydrogen bond donors: 3	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.