MMsINC Database Search


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MMsINC code: MMs02832139

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C21H23NO5/c1-4-26-18-12-10-15(14-19(18)25-3)11-13-20(23)22-17-9-7-6-8-16(17)21(24)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.937 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.9976	SlogP: 3.9225	Reactive groups: 0

Topological Properties
Globularity: 0.0205161	Sterimol/B1: 2.53892	Sterimol/B2: 3.3936	Sterimol/B3: 3.92301
Sterimol/B4: 8.73054	Sterimol/L: 18.6448

Surface and Volume Properties
Accessible surface: 698.317	Positive charged surface: 470.226	Negative charged surface: 228.091	Volume: 358.875
Hydrophobic surface: 572.601	Hydrophilic surface: 125.716

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.