MMsINC Database Search


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MMsINC code: MMs00483633

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H22N2O7/c1-20(2,3)29-19(25)21-17(12-13-4-8-15(23)9-5-13)18(24)28-16-10-6-14(7-11-16)22(26)27/h4-11,17,23H,12H2,1-3H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.35 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.21971	SlogP: 3.34177	Reactive groups: 0

Topological Properties
Globularity: 0.0785977	Sterimol/B1: 2.32867	Sterimol/B2: 3.85648	Sterimol/B3: 5.106
Sterimol/B4: 9.40446	Sterimol/L: 17.7385

Surface and Volume Properties
Accessible surface: 662.549	Positive charged surface: 363.647	Negative charged surface: 298.902	Volume: 365.75
Hydrophobic surface: 423.004	Hydrophilic surface: 239.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.