MMsINC Database Search


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MMsINC code: MMs00508110

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H20N2O6/c1-25-17-8-12-5-6-21-15(14(12)10-19(17)27-3)7-13-9-18(26-2)20(28-4)11-16(13)22(23)24/h5-6,8-11H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.266 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.95222	SlogP: 3.76817	Reactive groups: 0

Topological Properties
Globularity: 0.239095	Sterimol/B1: 2.6431	Sterimol/B2: 5.07733	Sterimol/B3: 5.63335
Sterimol/B4: 6.35093	Sterimol/L: 15.8043

Surface and Volume Properties
Accessible surface: 606.74	Positive charged surface: 453.998	Negative charged surface: 147.454	Volume: 347
Hydrophobic surface: 493.725	Hydrophilic surface: 113.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.