MMsINC Database Search


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MMsINC code: MMs01287366

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(Oc2cc(ccc2)C)C)cc1OC

InChI:

InChI=1/C20H23NO6/c1-12-7-6-8-14(9-12)27-13(2)19(22)21-16-11-18(25-4)17(24-3)10-15(16)20(23)26-5/h6-11,13H,1-5H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.77 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.71531	SlogP: 3.20482	Reactive groups: 0

Topological Properties
Globularity: 0.041452	Sterimol/B1: 2.16613	Sterimol/B2: 5.07895	Sterimol/B3: 5.47918
Sterimol/B4: 7.64898	Sterimol/L: 18.8317

Surface and Volume Properties
Accessible surface: 670.807	Positive charged surface: 493.699	Negative charged surface: 177.108	Volume: 356.5
Hydrophobic surface: 573.632	Hydrophilic surface: 97.175

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.