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MMsINC code: MMs01470773

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C20H23NO6/c1-24-16-11-14(12-17(25-2)20(16)26-3)9-10-19(23)27-13-18(22)21-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.315 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.85757	SlogP: 2.82687	Reactive groups: 1

Topological Properties
Globularity: 0.0457693	Sterimol/B1: 2.3348	Sterimol/B2: 3.70898	Sterimol/B3: 4.7643
Sterimol/B4: 9.50006	Sterimol/L: 21.42

Surface and Volume Properties
Accessible surface: 685.891	Positive charged surface: 509.613	Negative charged surface: 176.278	Volume: 357
Hydrophobic surface: 578.297	Hydrophilic surface: 107.594

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.