MMsINC Database Search


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MMsINC code: MMs01388029

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C20H23NO6/c1-13-6-5-7-15(8-13)21-18(22)12-27-19(23)11-14-9-16(24-2)20(26-4)17(10-14)25-3/h5-10H,11-12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.366 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.44957	SlogP: 2.74519	Reactive groups: 1

Topological Properties
Globularity: 0.029752	Sterimol/B1: 2.31301	Sterimol/B2: 4.39263	Sterimol/B3: 4.94117
Sterimol/B4: 6.83111	Sterimol/L: 21.4514

Surface and Volume Properties
Accessible surface: 685.34	Positive charged surface: 518.596	Negative charged surface: 166.744	Volume: 354.875
Hydrophobic surface: 581.727	Hydrophilic surface: 103.613

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.