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ALFAAESAR-ZINC03125901

MMsINC code: MMs00024250

Type: Ionized
Formula: C₇H₈NO₂-

SMILES:

O=C([O-])c1cc([nH]c1C)C

InChI:

InChI=1/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3236 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.146 g/mol	logS: -0.68473	SlogP: -0.00496	Reactive groups: 0

Topological Properties
Globularity: 0.0397006	Sterimol/B1: 2.37384	Sterimol/B2: 2.37521	Sterimol/B3: 3.80181
Sterimol/B4: 5.03876	Sterimol/L: 9.70418

Surface and Volume Properties
Accessible surface: 315.834	Positive charged surface: 174.307	Negative charged surface: 141.527	Volume: 133
Hydrophobic surface: 195.274	Hydrophilic surface: 120.56

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:

MMs00024249
ALFAAESAR-ZINC03125901