MMsINC Database Search


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MMsINC code: MMs01539621

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)CCc1c3c([nH]c1)cccc3)cc2

InChI:

InChI=1/C21H20N2O5/c24-20(23-15-6-7-18-19(11-15)27-10-9-26-18)13-28-21(25)8-5-14-12-22-17-4-2-1-3-16(14)17/h1-4,6-7,11-12,22H,5,8-10,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8745 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.24593	SlogP: 3.05357	Reactive groups: 1

Topological Properties
Globularity: 0.0388347	Sterimol/B1: 2.35832	Sterimol/B2: 2.6759	Sterimol/B3: 5.17223
Sterimol/B4: 6.65322	Sterimol/L: 21.5586

Surface and Volume Properties
Accessible surface: 681.161	Positive charged surface: 446.682	Negative charged surface: 229.509	Volume: 353.875
Hydrophobic surface: 523.997	Hydrophilic surface: 157.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.