MMsINC Database Search


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MMsINC code: MMs02657577

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

O=C(C)c1ccc[n+]([O-])c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3587 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.7723	SlogP: 0.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0203783	Sterimol/B1: 2.37468	Sterimol/B2: 2.37543	Sterimol/B3: 4.1797
Sterimol/B4: 4.20522	Sterimol/L: 10.0836

Surface and Volume Properties
Accessible surface: 307.774	Positive charged surface: 138.088	Negative charged surface: 169.686	Volume: 130.625
Hydrophobic surface: 224.213	Hydrophilic surface: 83.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.