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APOLLO-ZINC00167235

MMsINC code: MMs00048259

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1ccc(cc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.841 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.80953	SlogP: -0.05928	Reactive groups: 0

Topological Properties
Globularity: 0.0167495	Sterimol/B1: 2.12687	Sterimol/B2: 2.52057	Sterimol/B3: 3.89906
Sterimol/B4: 4.33762	Sterimol/L: 10.3818

Surface and Volume Properties
Accessible surface: 327.411	Positive charged surface: 175.774	Negative charged surface: 151.637	Volume: 141.875
Hydrophobic surface: 196.261	Hydrophilic surface: 131.15

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:

MMs00048258
APOLLO-ZINC00167235