MMsINC Database Search


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MMsINC code: MMs01939588

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCc2c(cc(OC)c(OC)c2)C1=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.882 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.87994	SlogP: 3.28977	Reactive groups: 1

Topological Properties
Globularity: 0.0607455	Sterimol/B1: 2.53648	Sterimol/B2: 3.3893	Sterimol/B3: 4.62427
Sterimol/B4: 8.3093	Sterimol/L: 17.4394

Surface and Volume Properties
Accessible surface: 612.208	Positive charged surface: 420.87	Negative charged surface: 191.338	Volume: 341.875
Hydrophobic surface: 462.684	Hydrophilic surface: 149.524

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