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PUBCHEM-ZINC02509868

MMsINC code: MMs02890888

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5543 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.39708	SlogP: -0.43883	Reactive groups: 0

Topological Properties
Globularity: 0.0662035	Sterimol/B1: 2.86958	Sterimol/B2: 3.03925	Sterimol/B3: 3.11031
Sterimol/B4: 5.31972	Sterimol/L: 9.9736

Surface and Volume Properties
Accessible surface: 324.924	Positive charged surface: 171.8	Negative charged surface: 153.124	Volume: 142.875
Hydrophobic surface: 201.46	Hydrophilic surface: 123.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02890887
PUBCHEM-ZINC02509868