MMsINC Database Search


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MMsINC code: MMs02260087

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O=[N+]([O-])CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3813 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -2.18062	SlogP: 1.50577	Reactive groups: 1

Topological Properties
Globularity: 0.0775381	Sterimol/B1: 2.48482	Sterimol/B2: 3.04033	Sterimol/B3: 3.61191
Sterimol/B4: 3.65316	Sterimol/L: 11.5185

Surface and Volume Properties
Accessible surface: 341.62	Positive charged surface: 164.473	Negative charged surface: 177.147	Volume: 145.5
Hydrophobic surface: 255.554	Hydrophilic surface: 86.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.