MMsINC Database Search


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MMsINC code: MMs01557052

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)=O

InChI:

InChI=1/C20H22N2O7/c1-4-27-17-9-7-14(10-18(17)28-5-2)20(24)29-12-19(23)21-16-11-15(22(25)26)8-6-13(16)3/h6-11H,4-5,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.342 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.46892	SlogP: 3.49612	Reactive groups: 0

Topological Properties
Globularity: 0.01505	Sterimol/B1: 2.56288	Sterimol/B2: 2.64609	Sterimol/B3: 3.66241
Sterimol/B4: 9.28132	Sterimol/L: 18.977

Surface and Volume Properties
Accessible surface: 709.588	Positive charged surface: 426.812	Negative charged surface: 282.776	Volume: 367.875
Hydrophobic surface: 497.81	Hydrophilic surface: 211.778

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.