MMsINC Database Search


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MMsINC code: MMs02832140

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H21NO5/c1-4-26-17-11-5-14(13-18(17)24-2)6-12-19(22)21-16-9-7-15(8-10-16)20(23)25-3/h5-13H,4H2,1-3H3,(H,21,22)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.38 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.67039	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 0.0092749	Sterimol/B1: 2.53285	Sterimol/B2: 2.66604	Sterimol/B3: 2.94196
Sterimol/B4: 7.62066	Sterimol/L: 22.4736

Surface and Volume Properties
Accessible surface: 674.924	Positive charged surface: 461.054	Negative charged surface: 213.87	Volume: 344.75
Hydrophobic surface: 551.055	Hydrophilic surface: 123.869

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.