MMsINC Database Search


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MMsINC code: MMs01684037

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.782 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.8586	SlogP: 4.19114	Reactive groups: 0

Topological Properties
Globularity: 0.0484832	Sterimol/B1: 2.18105	Sterimol/B2: 2.51074	Sterimol/B3: 5.27835
Sterimol/B4: 8.62182	Sterimol/L: 18.7459

Surface and Volume Properties
Accessible surface: 642.929	Positive charged surface: 364.226	Negative charged surface: 278.703	Volume: 352
Hydrophobic surface: 509.346	Hydrophilic surface: 133.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.