MMsINC Database Search


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MMsINC code: MMs01591854

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O1CCN(CC1)c1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1

InChI:

InChI=1/C20H20N2O6/c1-27-19-13-14(12-17(20(19)24)22(25)26)2-7-18(23)15-3-5-16(6-4-15)21-8-10-28-11-9-21/h2-7,12-13,24H,8-11H2,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.034 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.66106	SlogP: 3.0417	Reactive groups: 1

Topological Properties
Globularity: 0.0111115	Sterimol/B1: 2.96726	Sterimol/B2: 3.052	Sterimol/B3: 3.18313
Sterimol/B4: 7.69489	Sterimol/L: 19.5475

Surface and Volume Properties
Accessible surface: 646.232	Positive charged surface: 405.356	Negative charged surface: 240.876	Volume: 346.375
Hydrophobic surface: 461.991	Hydrophilic surface: 184.241

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.