MMsINC Database Search


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MMsINC code: MMs01421460

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO7/c1-24-14-7-5-13(6-8-14)11-21-17(22)12-28-20(23)15-9-10-16(25-2)19(27-4)18(15)26-3/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)=121.347 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -3.9086	SlogP: 2.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0296221	Sterimol/B1: 2.76613	Sterimol/B2: 4.63386	Sterimol/B3: 4.66187
Sterimol/B4: 5.74545	Sterimol/L: 21.9407

Surface and Volume Properties
Accessible surface: 706.674	Positive charged surface: 547.868	Negative charged surface: 158.806	Volume: 369
Hydrophobic surface: 599.006	Hydrophilic surface: 107.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.