MMsINC Database Search


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MMsINC code: MMs02110195

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H23NO5/c1-23-16-9-5-14(6-10-16)13-21-18(22)12-8-15-7-11-17(24-2)20(26-4)19(15)25-3/h5-12H,13H2,1-4H3,(H,21,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.607 kcal/mol

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

Topological Properties
Globularity: 0.0372616	Sterimol/B1: 2.96551	Sterimol/B2: 3.78694	Sterimol/B3: 4.59097
Sterimol/B4: 7.31628	Sterimol/L: 20.2965

Surface and Volume Properties
Accessible surface: 677	Positive charged surface: 509.172	Negative charged surface: 167.828	Volume: 350.125
Hydrophobic surface: 594.121	Hydrophilic surface: 82.879

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.