MMsINC Database Search


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MMsINC code: MMs01624829

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(NC(=O)c2cc(OC)cc(OC)c2)cc1OC

InChI:

InChI=1/C18H21NO6/c1-21-13-6-11(7-14(10-13)22-2)18(20)19-12-8-15(23-3)17(25-5)16(9-12)24-4/h6-10H,1-5H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.148 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -3.60677	SlogP: 2.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0287477	Sterimol/B1: 2.47058	Sterimol/B2: 3.84198	Sterimol/B3: 4.17752
Sterimol/B4: 7.47743	Sterimol/L: 17.7055

Surface and Volume Properties
Accessible surface: 624.638	Positive charged surface: 511.49	Negative charged surface: 113.147	Volume: 328.125
Hydrophobic surface: 548.886	Hydrophilic surface: 75.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.