MMsINC Database Search


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MMsINC code: MMs01625626

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2cc(ccc2)CC)cc1OC

InChI:

InChI=1/C20H23NO6/c1-5-13-7-6-8-14(9-13)27-12-19(22)21-16-11-18(25-3)17(24-2)10-15(16)20(23)26-4/h6-11H,5,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.626 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.90332	SlogP: 3.07027	Reactive groups: 0

Topological Properties
Globularity: 0.0199116	Sterimol/B1: 2.86785	Sterimol/B2: 3.43295	Sterimol/B3: 5.24802
Sterimol/B4: 7.75905	Sterimol/L: 19.5366

Surface and Volume Properties
Accessible surface: 677.738	Positive charged surface: 511.275	Negative charged surface: 166.463	Volume: 358.5
Hydrophobic surface: 565.097	Hydrophilic surface: 112.641

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.