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ACROSORGANICS-ZINC00389534

MMsINC code: MMs00007159

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])CNc1ccccc1

InChI:

InChI=1/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5503 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.43763	SlogP: -0.1516	Reactive groups: 0

Topological Properties
Globularity: 0.0134955	Sterimol/B1: 2.37995	Sterimol/B2: 2.38016	Sterimol/B3: 3.58062
Sterimol/B4: 4.01517	Sterimol/L: 11.9507

Surface and Volume Properties
Accessible surface: 336.58	Positive charged surface: 175.466	Negative charged surface: 161.114	Volume: 147.125
Hydrophobic surface: 232.463	Hydrophilic surface: 104.117

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:

MMs00007158
ACROSORGANICS-ZINC00389534