MMsINC Database Search


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MMsINC code: MMs02435564

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(C)c1cccc(NC(=O)C)c1[N+](=O)[O-]

InChI:

InChI=1/C10H10N2O4/c1-6(13)8-4-3-5-9(11-7(2)14)10(8)12(15)16/h3-5H,1-2H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0611 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.69683	SlogP: 1.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0329319	Sterimol/B1: 2.55477	Sterimol/B2: 3.16679	Sterimol/B3: 4.20778
Sterimol/B4: 5.01959	Sterimol/L: 13.0638

Surface and Volume Properties
Accessible surface: 409.772	Positive charged surface: 203.822	Negative charged surface: 205.951	Volume: 194.375
Hydrophobic surface: 266.868	Hydrophilic surface: 142.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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.