MMsINC Database Search


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MMsINC code: MMs01470763

Type: Neutral
Formula: C₂₂H₃₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OC(C(=O)N(C)C1CCCCC1)C)=O

InChI:

InChI=1/C22H33NO6/c1-15(22(25)23(2)17-9-7-6-8-10-17)29-20(24)12-11-16-13-18(26-3)21(28-5)19(14-16)27-4/h13-15,17H,6-12H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.077 kcal/mol

Physical Properties
Molecular Weight: 407.507 g/mol	logS: -3.72607	SlogP: 3.36777	Reactive groups: 1

Topological Properties
Globularity: 0.0324955	Sterimol/B1: 2.76019	Sterimol/B2: 3.37574	Sterimol/B3: 4.27961
Sterimol/B4: 8.87468	Sterimol/L: 21.9041

Surface and Volume Properties
Accessible surface: 746.807	Positive charged surface: 595.326	Negative charged surface: 151.481	Volume: 407.125
Hydrophobic surface: 646.62	Hydrophilic surface: 100.187

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.