MMsINC Database Search


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MMsINC code: MMs01702660

Type: Neutral
Formula: C₂₃H₂₉NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(OC(C(=O)N(C)C)c1ccccc1)=O

InChI:

InChI=1/C23H29NO6/c1-6-27-18-14-17(15-19(28-7-2)21(18)29-8-3)23(26)30-20(22(25)24(4)5)16-12-10-9-11-13-16/h9-15,20H,6-8H2,1-5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.143 kcal/mol

Physical Properties
Molecular Weight: 415.486 g/mol	logS: -4.73386	SlogP: 3.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0873558	Sterimol/B1: 2.50593	Sterimol/B2: 4.21609	Sterimol/B3: 5.17421
Sterimol/B4: 11.2551	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 755.96	Positive charged surface: 537.493	Negative charged surface: 218.467	Volume: 408.625
Hydrophobic surface: 621.1	Hydrophilic surface: 134.86

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.