MMsINC Database Search


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MMsINC code: MMs01293046

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

Oc1ccccc1\C=N\OC(C(=O)NOC)C

InChI:

InChI=1/C11H14N2O4/c1-8(11(15)13-16-2)17-12-7-9-5-3-4-6-10(9)14/h3-8,14H,1-2H3,(H,13,15)/b12-7+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.169 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.01093	SlogP: 0.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0430951	Sterimol/B1: 2.2421	Sterimol/B2: 3.3281	Sterimol/B3: 4.48225
Sterimol/B4: 4.78592	Sterimol/L: 16.7647

Surface and Volume Properties
Accessible surface: 484.538	Positive charged surface: 327.423	Negative charged surface: 157.114	Volume: 223.75
Hydrophobic surface: 338.083	Hydrophilic surface: 146.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.