MMsINC Database Search


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MMsINC code: MMs00694008

Type: Neutral
Formula: C₂₃H₂₆N₂O₆

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NC(OCC)=O)cc1OC

InChI:

InChI=1/C23H26N2O6/c1-6-31-23(26)25-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-24-18/h7-8,10-13H,6,9H2,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.4 kcal/mol

Physical Properties
Molecular Weight: 426.469 g/mol	logS: -4.76811	SlogP: 4.42837	Reactive groups: 0

Topological Properties
Globularity: 0.108506	Sterimol/B1: 2.48904	Sterimol/B2: 3.76733	Sterimol/B3: 4.38767
Sterimol/B4: 9.65746	Sterimol/L: 16.8375

Surface and Volume Properties
Accessible surface: 684.109	Positive charged surface: 547.247	Negative charged surface: 128.006	Volume: 403.5
Hydrophobic surface: 582.404	Hydrophilic surface: 101.705

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.