MMsINC Database Search


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MMsINC code: MMs02639325

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C(=O)Cn1cc(c2c1cccc2)\C=C\[N+](=O)[O-])CC

InChI:

InChI=1/C14H14N2O4/c1-2-20-14(17)10-15-9-11(7-8-16(18)19)12-5-3-4-6-13(12)15/h3-9H,2,10H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.461 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.31101	SlogP: 2.7182	Reactive groups: 1

Topological Properties
Globularity: 0.0542766	Sterimol/B1: 2.53693	Sterimol/B2: 3.74359	Sterimol/B3: 5.08223
Sterimol/B4: 7.09921	Sterimol/L: 15.4885

Surface and Volume Properties
Accessible surface: 518.542	Positive charged surface: 278.211	Negative charged surface: 234.698	Volume: 256.375
Hydrophobic surface: 361.795	Hydrophilic surface: 156.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.