MMsINC Database Search


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MMsINC code: MMs01627434

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C20H23NO5/c1-23-16-7-5-6-15(10-16)13-21-19(22)9-8-14-11-17(24-2)20(26-4)18(12-14)25-3/h5-12H,13H2,1-4H3,(H,21,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.939 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.00625	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0390967	Sterimol/B1: 2.45141	Sterimol/B2: 4.59048	Sterimol/B3: 5.76432
Sterimol/B4: 6.09857	Sterimol/L: 19.4673

Surface and Volume Properties
Accessible surface: 673.548	Positive charged surface: 509.928	Negative charged surface: 163.62	Volume: 352.875
Hydrophobic surface: 587.374	Hydrophilic surface: 86.174

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.