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PUBCHEM-ZINC06232569

MMsINC code: MMs03626138

Type: Ionized
Formula: C₈H₉NO₂

SMILES:

O=C([O-])Cc1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8438 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.28768	SlogP: -0.83733	Reactive groups: 0

Topological Properties
Globularity: 0.0817303	Sterimol/B1: 2.80095	Sterimol/B2: 2.94649	Sterimol/B3: 3.63106
Sterimol/B4: 3.63862	Sterimol/L: 10.3311

Surface and Volume Properties
Accessible surface: 343.862	Positive charged surface: 238.602	Negative charged surface: 105.26	Volume: 148.5
Hydrophobic surface: 193.749	Hydrophilic surface: 150.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03626137
PUBCHEM-ZINC06232569