MMsINC Database Search


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MMsINC code: MMs01481923

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O(CC(OCC(=O)c1ccc(OC)cc1OC)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H17NO8/c1-24-12-7-8-13(17(9-12)25-2)15(20)10-27-18(21)11-26-16-6-4-3-5-14(16)19(22)23/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.528 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.83367	SlogP: 2.4169	Reactive groups: 1

Topological Properties
Globularity: 0.00498626	Sterimol/B1: 2.37701	Sterimol/B2: 2.37913	Sterimol/B3: 2.64724
Sterimol/B4: 8.4164	Sterimol/L: 20.3354

Surface and Volume Properties
Accessible surface: 643.166	Positive charged surface: 404.068	Negative charged surface: 239.098	Volume: 328.625
Hydrophobic surface: 479.086	Hydrophilic surface: 164.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.