MMsINC Database Search


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MMsINC code: MMs01475441

Type: Neutral
Formula: C₁₇H₂₂N₂O₈

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H22N2O8/c1-10-7-18(8-11(2)27-10)16(20)9-26-17(21)12-5-14(24-3)15(25-4)6-13(12)19(22)23/h5-6,10-11H,7-9H2,1-4H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.727 kcal/mol

Physical Properties
Molecular Weight: 382.369 g/mol	logS: -3.67008	SlogP: 1.4046	Reactive groups: 0

Topological Properties
Globularity: 0.051589	Sterimol/B1: 2.31105	Sterimol/B2: 4.62311	Sterimol/B3: 5.18519
Sterimol/B4: 6.8268	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 639.44	Positive charged surface: 442.057	Negative charged surface: 197.384	Volume: 336.25
Hydrophobic surface: 436.292	Hydrophilic surface: 203.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.