MMsINC Database Search


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MMsINC code: MMs01436002

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C21H23NO5/c1-3-15-9-11-16(12-10-15)18(23)14-27-20(24)13-22-21(25)17-7-5-6-8-19(17)26-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.28 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.40516	SlogP: 2.80357	Reactive groups: 1

Topological Properties
Globularity: 0.00833916	Sterimol/B1: 2.02505	Sterimol/B2: 3.62104	Sterimol/B3: 5.00695
Sterimol/B4: 5.28373	Sterimol/L: 22.6122

Surface and Volume Properties
Accessible surface: 702.574	Positive charged surface: 440.902	Negative charged surface: 261.672	Volume: 359.25
Hydrophobic surface: 534.157	Hydrophilic surface: 168.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.