MMsINC Database Search


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MMsINC code: MMs01475363

Type: Neutral
Formula: C₁₈H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N2CC(CC(C2)C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H24N2O7/c1-11-5-12(2)9-19(8-11)17(21)10-27-18(22)13-6-15(25-3)16(26-4)7-14(13)20(23)24/h6-7,11-12H,5,8-10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.46 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -3.88187	SlogP: 2.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0510844	Sterimol/B1: 3.42227	Sterimol/B2: 3.56111	Sterimol/B3: 4.01626
Sterimol/B4: 8.01783	Sterimol/L: 18.5759

Surface and Volume Properties
Accessible surface: 640.692	Positive charged surface: 447.72	Negative charged surface: 192.972	Volume: 346
Hydrophobic surface: 456.015	Hydrophilic surface: 184.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.