MMsINC Database Search


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MMsINC code: MMs02991687

Type: Neutral
Formula: C₁₃H₁₆N₂O₇

SMILES:

O(CCOC(=O)NCC(OCC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O7/c1-2-20-12(16)9-14-13(17)22-8-7-21-11-5-3-10(4-6-11)15(18)19/h3-6H,2,7-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8466 kcal/mol

Physical Properties
Molecular Weight: 312.278 g/mol	logS: -3.21026	SlogP: 1.2629	Reactive groups: 1

Topological Properties
Globularity: 0.023937	Sterimol/B1: 2.9792	Sterimol/B2: 3.38977	Sterimol/B3: 3.47375
Sterimol/B4: 5.71721	Sterimol/L: 20.4506

Surface and Volume Properties
Accessible surface: 588.608	Positive charged surface: 360.102	Negative charged surface: 228.506	Volume: 273.25
Hydrophobic surface: 362.831	Hydrophilic surface: 225.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.