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MMsINC code: MMs01725198

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C(=O)C=1C(C(C(OC)=O)C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6019 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.15537	SlogP: 2.7792	Reactive groups: 0

Topological Properties
Globularity: 0.355448	Sterimol/B1: 2.35433	Sterimol/B2: 3.93872	Sterimol/B3: 6.03375
Sterimol/B4: 9.06012	Sterimol/L: 13.389

Surface and Volume Properties
Accessible surface: 597.408	Positive charged surface: 376.236	Negative charged surface: 221.173	Volume: 330.875
Hydrophobic surface: 445.737	Hydrophilic surface: 151.671

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

MMs01725200
FDA-ZINC00538569