MMsINC Database Search


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MMsINC code: MMs01775286

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

[O-][n+]1c2CCCc2[n+]([O-])cc1-c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O2/c1-10-5-7-11(8-6-10)14-9-15(17)12-3-2-4-13(12)16(14)18/h5-9H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5411 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.13079	SlogP: 1.41746	Reactive groups: 0

Topological Properties
Globularity: 0.023716	Sterimol/B1: 2.76636	Sterimol/B2: 2.92937	Sterimol/B3: 3.36326
Sterimol/B4: 5.24733	Sterimol/L: 14.5515

Surface and Volume Properties
Accessible surface: 458	Positive charged surface: 249.169	Negative charged surface: 203.704	Volume: 231.125
Hydrophobic surface: 399.835	Hydrophilic surface: 58.165

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.