MMsINC Database Search


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MMsINC code: MMs03188825

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(CC)C(=O)/C(/[N+](=O)[O-])=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C14H14N2O4/c1-3-20-14(17)13(16(18)19)8-10-9-15(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9957 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.60981	SlogP: 2.7182	Reactive groups: 1

Topological Properties
Globularity: 0.0927015	Sterimol/B1: 2.44683	Sterimol/B2: 3.83836	Sterimol/B3: 4.27688
Sterimol/B4: 6.57671	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 501.883	Positive charged surface: 296.044	Negative charged surface: 200.705	Volume: 251.25
Hydrophobic surface: 368.805	Hydrophilic surface: 133.078

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.