MMsINC Database Search


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MMsINC code: MMs01430642

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)c2ccc(cc2)CO)cc1)CCCC

InChI:

InChI=1/C21H23NO6/c1-2-3-12-27-20(25)17-8-10-18(11-9-17)22-19(24)14-28-21(26)16-6-4-15(13-23)5-7-16/h4-11,23H,2-3,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.938 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.95999	SlogP: 3.1977	Reactive groups: 0

Topological Properties
Globularity: 0.0116919	Sterimol/B1: 2.54169	Sterimol/B2: 3.99622	Sterimol/B3: 4.09478
Sterimol/B4: 4.83332	Sterimol/L: 25.0488

Surface and Volume Properties
Accessible surface: 723.709	Positive charged surface: 468.934	Negative charged surface: 254.776	Volume: 367.5
Hydrophobic surface: 512.722	Hydrophilic surface: 210.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.