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PUBCHEM-ZINC02509868

MMsINC code: MMs02890887

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

OC(=O)Cc1ccccc1N

InChI:

InChI=1/C8H9NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.96 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.13663	SlogP: 0.89587	Reactive groups: 0

Topological Properties
Globularity: 0.110256	Sterimol/B1: 2.49969	Sterimol/B2: 2.92057	Sterimol/B3: 3.26032
Sterimol/B4: 5.67317	Sterimol/L: 10.6501

Surface and Volume Properties
Accessible surface: 330.451	Positive charged surface: 201.064	Negative charged surface: 129.387	Volume: 145.25
Hydrophobic surface: 194.153	Hydrophilic surface: 136.298

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

MMs02890888
PUBCHEM-ZINC02509868