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ACROSORGANICS-ZINC00164385

MMsINC code: MMs00006121

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)c1cc(N)c(cc1)C

InChI:

InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7765 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.23563	SlogP: 1.27542	Reactive groups: 0

Topological Properties
Globularity: 0.0138011	Sterimol/B1: 2.10189	Sterimol/B2: 2.51226	Sterimol/B3: 3.22824
Sterimol/B4: 4.90177	Sterimol/L: 10.8

Surface and Volume Properties
Accessible surface: 334.115	Positive charged surface: 200.658	Negative charged surface: 133.457	Volume: 146
Hydrophobic surface: 185.736	Hydrophilic surface: 148.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00006122
ACROSORGANICS-ZINC00164385