MMsINC Database Search


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MMsINC code: MMs02858547

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C(C)(C)c1cc(CC=C)c(O)c([N+](=O)[O-])
c1)CC=C

InChI:

InChI=1/C21H22N2O6/c1-5-7-13-9-15(11-17(19(13)24)22(26)27)21(3,4)16-10-14(8-6-2)20(25)18(12-16)23(28)29/h5-6,9-12,24-25H,1-2,7-8H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.862 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -7.70458	SlogP: 4.69704	Reactive groups: 0

Topological Properties
Globularity: 0.149974	Sterimol/B1: 2.10107	Sterimol/B2: 3.91403	Sterimol/B3: 6.31285
Sterimol/B4: 8.43944	Sterimol/L: 18.2261

Surface and Volume Properties
Accessible surface: 647.93	Positive charged surface: 344.991	Negative charged surface: 302.939	Volume: 366
Hydrophobic surface: 327.789	Hydrophilic surface: 320.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.