MMsINC Database Search


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MMsINC code: MMs01557126

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1cc(C)c(cc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C21H24N2O7/c1-5-28-18-8-7-15(11-19(18)29-6-2)21(25)30-12-20(24)22-16-9-13(3)14(4)10-17(16)23(26)27/h7-11H,5-6,12H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.828 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -6.25629	SlogP: 3.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0141831	Sterimol/B1: 2.55405	Sterimol/B2: 2.7859	Sterimol/B3: 3.64871
Sterimol/B4: 9.25177	Sterimol/L: 20.3033

Surface and Volume Properties
Accessible surface: 731.941	Positive charged surface: 450.229	Negative charged surface: 281.712	Volume: 383.125
Hydrophobic surface: 529.304	Hydrophilic surface: 202.637

Pharmacophoric Properties
Hydrogen bond donors: 1	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.