MMsINC Database Search


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MMsINC code: MMs01455360

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1cccc(C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.085 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.66783	SlogP: 2.23349	Reactive groups: 0

Topological Properties
Globularity: 0.0487897	Sterimol/B1: 3.90544	Sterimol/B2: 4.30027	Sterimol/B3: 4.48305
Sterimol/B4: 4.71102	Sterimol/L: 22.2438

Surface and Volume Properties
Accessible surface: 692.542	Positive charged surface: 497.989	Negative charged surface: 194.553	Volume: 354
Hydrophobic surface: 553.217	Hydrophilic surface: 139.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.