MMsINC Database Search


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MMsINC code: MMs00050000

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)C(Cc1ccccc1[N+](=O)[O-])C(OCC)=O)CC

InChI:

InChI=1/C14H17NO6/c1-3-20-13(16)11(14(17)21-4-2)9-10-7-5-6-8-12(10)15(18)19/h5-8,11H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2457 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -3.43738	SlogP: 1.87967	Reactive groups: 0

Topological Properties
Globularity: 0.150924	Sterimol/B1: 2.5055	Sterimol/B2: 3.68288	Sterimol/B3: 4.72165
Sterimol/B4: 8.58348	Sterimol/L: 14.7004

Surface and Volume Properties
Accessible surface: 536.681	Positive charged surface: 321.848	Negative charged surface: 214.832	Volume: 267.875
Hydrophobic surface: 379.371	Hydrophilic surface: 157.31

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.