MMsINC Database Search


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MMsINC code: MMs00722449

Type: Neutral
Formula: C₁₃H₁₆N₂O₇

SMILES:

O(C)c1cc(C(=O)NCC(OCC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C13H16N2O7/c1-4-22-12(16)7-14-13(17)8-5-10(20-2)11(21-3)6-9(8)15(18)19/h5-6H,4,7H2,1-3H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6172 kcal/mol

Physical Properties
Molecular Weight: 312.278 g/mol	logS: -3.15738	SlogP: 0.9049	Reactive groups: 1

Topological Properties
Globularity: 0.0400432	Sterimol/B1: 2.89757	Sterimol/B2: 4.04502	Sterimol/B3: 5.58113
Sterimol/B4: 5.96427	Sterimol/L: 17.8031

Surface and Volume Properties
Accessible surface: 554.899	Positive charged surface: 383.041	Negative charged surface: 171.858	Volume: 270.875
Hydrophobic surface: 362.518	Hydrophilic surface: 192.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.