MMsINC Database Search


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MMsINC code: MMs01506810

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H20N2O6/c1-23-13-5-11(6-14(9-13)24-2)17(21)19-20-18(22)12-7-15(25-3)10-16(8-12)26-4/h5-10H,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.929 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -3.78492	SlogP: 1.7958	Reactive groups: 0

Topological Properties
Globularity: 0.00452098	Sterimol/B1: 2.37609	Sterimol/B2: 2.37724	Sterimol/B3: 3.23756
Sterimol/B4: 7.05298	Sterimol/L: 19.4493

Surface and Volume Properties
Accessible surface: 637.081	Positive charged surface: 462.015	Negative charged surface: 175.066	Volume: 331.125
Hydrophobic surface: 502.703	Hydrophilic surface: 134.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.