MMsINC Database Search


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MMsINC code: MMs02459857

Type: Neutral
Formula: C₂₃H₂₈N₂O₆

SMILES:

O(C(=O)CCCN(N(C(OCc1ccccc1)=O)C)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C23H28N2O6/c1-3-29-21(26)15-10-16-25(23(28)31-18-20-13-8-5-9-14-20)24(2)22(27)30-17-19-11-6-4-7-12-19/h4-9,11-14H,3,10,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7262 kcal/mol

Physical Properties
Molecular Weight: 428.485 g/mol	logS: -4.34413	SlogP: 4.6849	Reactive groups: 1

Topological Properties
Globularity: 0.124103	Sterimol/B1: 2.69318	Sterimol/B2: 4.28	Sterimol/B3: 6.24514
Sterimol/B4: 7.34104	Sterimol/L: 19.458

Surface and Volume Properties
Accessible surface: 723.67	Positive charged surface: 491.414	Negative charged surface: 232.256	Volume: 419.75
Hydrophobic surface: 616.107	Hydrophilic surface: 107.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.