MMsINC Database Search


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MMsINC code: MMs01497003

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H22N2O6/c1-13-10-18(14(2)21(13)11-17-4-3-9-27-17)19(23)12-28-20(24)15-5-7-16(8-6-15)22(25)26/h5-8,10,17H,3-4,9,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.311 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.31512	SlogP: 3.49824	Reactive groups: 0

Topological Properties
Globularity: 0.0288985	Sterimol/B1: 2.37852	Sterimol/B2: 2.66961	Sterimol/B3: 4.92786
Sterimol/B4: 6.69041	Sterimol/L: 21.6351

Surface and Volume Properties
Accessible surface: 657.609	Positive charged surface: 383.501	Negative charged surface: 274.108	Volume: 357.75
Hydrophobic surface: 500.172	Hydrophilic surface: 157.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.