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MMsINC code: MMs00664443

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C20H23N3O6/c1-5-29-17-9-6-13(10-16(17)23(26)27)20(25)21-14-7-8-15(18(11-14)28-4)22-19(24)12(2)3/h6-12H,5H2,1-4H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.648 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -5.18606	SlogP: 3.8489	Reactive groups: 0

Topological Properties
Globularity: 0.0169703	Sterimol/B1: 3.04131	Sterimol/B2: 3.55475	Sterimol/B3: 5.74482
Sterimol/B4: 6.30952	Sterimol/L: 21.2628

Surface and Volume Properties
Accessible surface: 693.479	Positive charged surface: 442.354	Negative charged surface: 251.125	Volume: 369
Hydrophobic surface: 483.908	Hydrophilic surface: 209.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.