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ACROSORGANICS-ZINC00000558

MMsINC code: MMs00002558

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(O)CN

InChI:

InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3157 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.48531	SlogP: 0.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0817996	Sterimol/B1: 2.44277	Sterimol/B2: 2.96023	Sterimol/B3: 3.09289
Sterimol/B4: 4.90448	Sterimol/L: 11.6127

Surface and Volume Properties
Accessible surface: 345.455	Positive charged surface: 228.644	Negative charged surface: 116.811	Volume: 150.75
Hydrophobic surface: 190.867	Hydrophilic surface: 154.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00002559
ACROSORGANICS-ZINC00000558