MMsINC Database Search


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MMsINC code: MMs01625672

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2cc(C)c(cc2)C)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.777 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.86202	SlogP: 3.12474	Reactive groups: 0

Topological Properties
Globularity: 0.0200669	Sterimol/B1: 2.87275	Sterimol/B2: 3.40834	Sterimol/B3: 5.50807
Sterimol/B4: 7.67737	Sterimol/L: 19.3995

Surface and Volume Properties
Accessible surface: 673.934	Positive charged surface: 504.745	Negative charged surface: 169.19	Volume: 354.375
Hydrophobic surface: 586.702	Hydrophilic surface: 87.232

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.