MMsINC Database Search


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MMsINC code: MMs01538638

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C21H24N2O7/c1-13(2)11-29-16-7-5-15(6-8-16)21(25)30-12-20(24)22-17-10-19(28-4)18(23(26)27)9-14(17)3/h5-10,13H,11-12H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.966 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -5.54525	SlogP: 3.74212	Reactive groups: 0

Topological Properties
Globularity: 0.018661	Sterimol/B1: 2.6971	Sterimol/B2: 3.3865	Sterimol/B3: 4.1507
Sterimol/B4: 8.03844	Sterimol/L: 21.5681

Surface and Volume Properties
Accessible surface: 725.547	Positive charged surface: 460.517	Negative charged surface: 265.029	Volume: 385.125
Hydrophobic surface: 532.096	Hydrophilic surface: 193.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.