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MMsINC code: MMs01937890

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)\C=C\1/NCCc2cc(OC)c(OC)cc/12

InChI:

InChI=1/C20H20N2O6/c1-26-18-5-4-13(8-16(18)22(24)25)17(23)11-15-14-10-20(28-3)19(27-2)9-12(14)6-7-21-15/h4-5,8-11,21H,6-7H2,1-3H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.73 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.92124	SlogP: 2.99007	Reactive groups: 1

Topological Properties
Globularity: 0.0116212	Sterimol/B1: 2.75556	Sterimol/B2: 2.88054	Sterimol/B3: 3.97315
Sterimol/B4: 8.01883	Sterimol/L: 18.4734

Surface and Volume Properties
Accessible surface: 643.197	Positive charged surface: 449.392	Negative charged surface: 193.804	Volume: 346.625
Hydrophobic surface: 493.208	Hydrophilic surface: 149.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01937891
IBS-ZINC05307467