MMsINC Database Search


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MMsINC code: MMs00618710

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1-n1c(C)c(cc1C)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9462 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.01947	SlogP: 2.82344	Reactive groups: 1

Topological Properties
Globularity: 0.30868	Sterimol/B1: 2.33454	Sterimol/B2: 3.10362	Sterimol/B3: 6.33223
Sterimol/B4: 6.95778	Sterimol/L: 14.3093

Surface and Volume Properties
Accessible surface: 489.319	Positive charged surface: 278.682	Negative charged surface: 210.637	Volume: 253
Hydrophobic surface: 337.306	Hydrophilic surface: 152.013

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.