MMsINC Database Search


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MMsINC code: MMs03155125

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(CC(O)CNC(=O)c1cc([N+](=O)[O-])c(cc1)C)c1ccccc1OC

InChI:

InChI=1/C18H20N2O6/c1-12-7-8-13(9-15(12)20(23)24)18(22)19-10-14(21)11-26-17-6-4-3-5-16(17)25-2/h3-9,14,21H,10-11H2,1-2H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.254 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.17427	SlogP: 2.08152	Reactive groups: 0

Topological Properties
Globularity: 0.0113097	Sterimol/B1: 2.54395	Sterimol/B2: 3.61656	Sterimol/B3: 3.77897
Sterimol/B4: 6.2191	Sterimol/L: 20.0321

Surface and Volume Properties
Accessible surface: 639.573	Positive charged surface: 379.786	Negative charged surface: 259.787	Volume: 329
Hydrophobic surface: 468.493	Hydrophilic surface: 171.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.