MMsINC Database Search


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MMsINC code: MMs01560615

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO6/c1-13(19(22)21-12-14-8-6-5-7-9-14)27-20(23)15-10-17(25-3)18(26-4)11-16(15)24-2/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.765 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.18543	SlogP: 2.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0429184	Sterimol/B1: 1.98441	Sterimol/B2: 5.28315	Sterimol/B3: 6.01643
Sterimol/B4: 6.91061	Sterimol/L: 20.7097

Surface and Volume Properties
Accessible surface: 677.863	Positive charged surface: 495.725	Negative charged surface: 182.137	Volume: 356.375
Hydrophobic surface: 564.273	Hydrophilic surface: 113.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.