MMsINC Database Search


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MMsINC code: MMs03155082

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(CC(O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C)c1ccccc1OCC

InChI:

InChI=1/C20H24N2O6/c1-4-27-18-7-5-6-8-19(18)28-13-16(23)12-21(3)20(24)15-10-9-14(2)17(11-15)22(25)26/h5-11,16,23H,4,12-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.443 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.39549	SlogP: 2.81382	Reactive groups: 0

Topological Properties
Globularity: 0.0434054	Sterimol/B1: 2.17811	Sterimol/B2: 2.9869	Sterimol/B3: 4.41175
Sterimol/B4: 8.70674	Sterimol/L: 19.5502

Surface and Volume Properties
Accessible surface: 687.973	Positive charged surface: 423.106	Negative charged surface: 264.867	Volume: 363.375
Hydrophobic surface: 524.591	Hydrophilic surface: 163.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.