MMsINC Database Search


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MMsINC code: MMs01538727

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(CC(C)C)c1ccc(cc1OC)C(OCC(=O)Nc1ccccc1[N+](=O)[O-])=O

InChI:

InChI=1/C20H22N2O7/c1-13(2)11-28-17-9-8-14(10-18(17)27-3)20(24)29-12-19(23)21-15-6-4-5-7-16(15)22(25)26/h4-10,13H,11-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.641 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.38478	SlogP: 3.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0155371	Sterimol/B1: 2.06619	Sterimol/B2: 2.43137	Sterimol/B3: 3.88486
Sterimol/B4: 9.34767	Sterimol/L: 20.5072

Surface and Volume Properties
Accessible surface: 697.996	Positive charged surface: 430.857	Negative charged surface: 267.139	Volume: 364.25
Hydrophobic surface: 500.002	Hydrophilic surface: 197.994

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.