MMsINC Database Search


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MMsINC code: MMs00109965

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C(=O)c1ccc(nc1)CO)C

InChI:

InChI=1/C8H9NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2665 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.43241	SlogP: 0.6269	Reactive groups: 0

Topological Properties
Globularity: 0.01536	Sterimol/B1: 2.37509	Sterimol/B2: 2.37584	Sterimol/B3: 3.1431
Sterimol/B4: 4.05854	Sterimol/L: 12.9514

Surface and Volume Properties
Accessible surface: 368.121	Positive charged surface: 279.462	Negative charged surface: 88.6588	Volume: 158.375
Hydrophobic surface: 254.455	Hydrophilic surface: 113.666

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.