MMsINC Database Search


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MMsINC code: MMs01591526

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC(=O)NCC)c1ccc(cc1OC)\C=C\C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H23NO5/c1-4-22-21(24)14-27-19-11-9-15(12-20(19)26-3)8-10-18(23)16-6-5-7-17(13-16)25-2/h5-13H,4,14H2,1-3H3,(H,22,24)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.671 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.61443	SlogP: 3.1148	Reactive groups: 1

Topological Properties
Globularity: 0.00505953	Sterimol/B1: 1.97963	Sterimol/B2: 2.3789	Sterimol/B3: 2.3791
Sterimol/B4: 10.3323	Sterimol/L: 22.7136

Surface and Volume Properties
Accessible surface: 705.422	Positive charged surface: 475.558	Negative charged surface: 229.864	Volume: 359.75
Hydrophobic surface: 568.019	Hydrophilic surface: 137.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.