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CHEMBRIDGE-ZINC00282350

MMsINC code: MMs00600909

Type: Ionized
Formula: C₇H₇NO₂

SMILES:

O=C([O-])c1cc[n+](cc1)C

InChI:

InChI=1/C7H7NO2/c1-8-4-2-6(3-5-8)7(9)10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7153 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.22621	SlogP: -0.7662	Reactive groups: 0

Topological Properties
Globularity: 0.019649	Sterimol/B1: 2.10038	Sterimol/B2: 2.53018	Sterimol/B3: 3.63564
Sterimol/B4: 3.63597	Sterimol/L: 10.1021

Surface and Volume Properties
Accessible surface: 312.544	Positive charged surface: 207.184	Negative charged surface: 105.36	Volume: 131.625
Hydrophobic surface: 161.149	Hydrophilic surface: 151.395

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:

MMs00600908
CHEMBRIDGE-ZINC00282350