MMsINC Database Search


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MMsINC code: MMs00017918

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)COC(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C22H19NO6/c1-16-2-4-17(5-3-16)14-27-20-10-6-18(7-11-20)15-28-22(24)29-21-12-8-19(9-13-21)23(25)26/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.862 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -6.65819	SlogP: 5.73062	Reactive groups: 0

Topological Properties
Globularity: 0.0232628	Sterimol/B1: 2.64104	Sterimol/B2: 3.53045	Sterimol/B3: 4.21212
Sterimol/B4: 4.45479	Sterimol/L: 24.6621

Surface and Volume Properties
Accessible surface: 704.945	Positive charged surface: 364.053	Negative charged surface: 340.892	Volume: 363.5
Hydrophobic surface: 556.451	Hydrophilic surface: 148.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.