MMsINC Database Search


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MMsINC code: MMs01322860

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc(OC)c1

InChI:

InChI=1/C21H19NO6/c1-26-16-9-15(10-17(11-16)27-2)22-20(24)12-28-21(25)18-7-13-5-3-4-6-14(13)8-19(18)23/h3-11,23H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.859 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.37973	SlogP: 3.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0190206	Sterimol/B1: 2.00546	Sterimol/B2: 2.57068	Sterimol/B3: 4.21472
Sterimol/B4: 7.92303	Sterimol/L: 20.1125

Surface and Volume Properties
Accessible surface: 666.561	Positive charged surface: 443.36	Negative charged surface: 212.041	Volume: 350
Hydrophobic surface: 524.471	Hydrophilic surface: 142.09

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.