MMsINC Database Search


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MMsINC code: MMs01079594

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H21NO6/c1-24-16-11-13(12-17(25-2)19(16)26-3)9-10-18(22)21-15-8-6-5-7-14(15)20(23)27-4/h5-12H,1-4H3,(H,21,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.878 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.39356	SlogP: 3.1509	Reactive groups: 0

Topological Properties
Globularity: 0.0290906	Sterimol/B1: 2.38884	Sterimol/B2: 2.6954	Sterimol/B3: 4.15296
Sterimol/B4: 8.77262	Sterimol/L: 17.8725

Surface and Volume Properties
Accessible surface: 673.34	Positive charged surface: 503.558	Negative charged surface: 169.782	Volume: 351.25
Hydrophobic surface: 587.082	Hydrophilic surface: 86.258

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.