MMsINC Database Search


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MMsINC code: MMs02312975

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

[O-][n+]1ccccc1CCc1[n+]([O-])cccc1

InChI:

InChI=1/C12H12N2O2/c15-13-9-3-1-5-11(13)7-8-12-6-2-4-10-14(12)16/h1-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.672 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.70542	SlogP: 0.73854	Reactive groups: 0

Topological Properties
Globularity: 0.0372851	Sterimol/B1: 2.45937	Sterimol/B2: 2.64533	Sterimol/B3: 3.27623
Sterimol/B4: 5.38267	Sterimol/L: 14.1506

Surface and Volume Properties
Accessible surface: 426.708	Positive charged surface: 203.832	Negative charged surface: 222.876	Volume: 208
Hydrophobic surface: 373.871	Hydrophilic surface: 52.837

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.