MMsINC Database Search


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MMsINC code: MMs00532871

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

OC(C[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C8H9NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4822 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.91661	SlogP: 1.0922	Reactive groups: 1

Topological Properties
Globularity: 0.0903069	Sterimol/B1: 2.5415	Sterimol/B2: 3.43784	Sterimol/B3: 3.60303
Sterimol/B4: 3.7378	Sterimol/L: 11.5344

Surface and Volume Properties
Accessible surface: 349.019	Positive charged surface: 161.171	Negative charged surface: 187.848	Volume: 151.625
Hydrophobic surface: 227.738	Hydrophilic surface: 121.281

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

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.