MMsINC Database Search


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MMsINC code: MMs01955753

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1C2=C(C(N(C)C2=O)c2cc(OC)c(OC)c(OC)c2)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C22H21NO6/c1-11-6-7-14-13(8-11)19(24)17-18(23(2)22(25)21(17)29-14)12-9-15(26-3)20(28-5)16(10-12)27-4/h6-10,18H,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.39856	SlogP: 3.15882	Reactive groups: 1

Topological Properties
Globularity: 0.245974	Sterimol/B1: 3.09054	Sterimol/B2: 4.91582	Sterimol/B3: 5.12808
Sterimol/B4: 8.39593	Sterimol/L: 14.7027

Surface and Volume Properties
Accessible surface: 646.068	Positive charged surface: 485.578	Negative charged surface: 160.489	Volume: 366.375
Hydrophobic surface: 560.313	Hydrophilic surface: 85.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.